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Quality Control of [ 7113-10-2 ] Purity: 95% SDS Specification

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Product Details of [ 7113-10-2 ]

CAS No. :	7113-10-2
Formula :	C₁₀H₇NO₂S
M.W :	205.23
SMILES Code :	O=C(C1=CSC(C2=CC=CC=C2)=N1)O
MDL No. :	MFCD00141954
InChI Key :	IBUSLNJQKLZPNR-UHFFFAOYSA-N
Pubchem ID :	138928

Safety of [ 7113-10-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 7113-10-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	11
Fraction Csp3	0.0
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	54.51
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	78.43 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.71
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.79
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.51
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.34
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.03
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.28

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.32
Solubility	0.0983 mg/ml ; 0.000479 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.09
Solubility	0.0166 mg/ml ; 0.0000806 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.19
Solubility	0.132 mg/ml ; 0.000644 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.57 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.56

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.47

Application In Synthesis of [ 7113-10-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 7113-10-2 ]

[ 7113-10-2 ] Synthesis Path-Downstream 1~32

1
[ 23780-13-4 ]
[ 7113-10-2 ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 1667,1669.
[2]Archiv der Pharmazie,1974,vol. 307,p. 81 - 88.

2
[ 7113-10-2 ]
[ 36094-04-9 ]

Yield	Reaction Conditions	Operation in experiment
	With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 0 - 20℃; for 1.5h;	(Table 8) To a solution of 250 mg of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> in 15 ml of dichloromethane was added a catalytic amount of N,N-dimethylformaide, and then 175 mul of oxalyl chloride was dropped thereinto with ice cooling.. The mixture was stirred for one hour with ice cooling and for 30 minutes at room temperature, and the solvent was evaporated therefrom.. The residue was dissolved in 10 ml of acetonitrile, and the solution was dropped, with ice cooling, into a solution of 250 mg of methyl (Z)-(4,4-difluoro-2,3,4,5-tetrahydro-1H-1-benzoazepin-5-ylidene)acetate and 170 mul of triethylamine in 15 ml of acetonitrile.. The reaction solution was stirred for two hours at room temperature and for three hours at 50 C., and 100 ml of a saturated aqueous solution of sodium bicarbonate was added.. This was extracted with ethyl acetate, followed by washing with a saturated aqueous solution of NaCl. After drying over magnesium sulfate, the solvent was evaporated therefrom.. The oily residue (500 mg) was dissolved in 10 ml of methanol, 3 ml of a 1N aqueous solution of sodium hydroxide was added, and the mixture was stirred at room temperature for 18 hours.. After subjecting the reaction solution to evaporation, water was added to the residue, and the mixture was washed with ethyl acetate.. The aqueous solution was acidified with 10 ml of 1N hydrochloric acid, extracted with ethyl acetate and washed with a saturated aqueous solution of NaCl. After drying over magnesium sulfate, the solvent was evaporated therefrom.. The residue (400 mg) was dissolved in 10 ml of tetrahydrofuran, then 210 mg of 1-hydroxybenzotriazole, 280 mg of 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide monohydrochloride and 210 mul of 4-(2-aminoethyl)morpholine were added thereto, and the mixture was stirred at room temperature for 18 hours.. To the reaction solution was added 50 ml of a saturated aqueous solution of sodium bicarbonate, and the mixture was extracted with ethyl acetate.. The organic layer was washed with a saturated aqueous solution of NaCl and dried over magnesium sulfate, and the solvent was evaporated therefrom.. The residue was purified by silica gel column chromatography (eluding with ethyl acetate-methanol) and crystallized from ethanol to give 90 mg of (Z)-[4,4-difluoro-1-(2-phenylthiazole-4-carbonyl]-2,3,4,5-tetrahydro-1H-1-benzoazepin-5-ylidene]-N-(2-morpholinoethyl)acetamide as a colorless powder.
	With thionyl chloride; In benzene; at 20℃; for 1h;Heating / reflux;	To <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> (70 mg) in 5 ML benzene was added thionyl chloride(0.075 ML) at room temperature.. The mixture was heated under reflux for an hour The mixture was cooled and evaporated under reduced pressure.. To the mixture added was dichloromethane (10 ml) followed by 3-(imidazol-1-yl)aniline (54 mg) and triethylamine (0.1 ml).. The mixture was stirred at room temperature for an hour.. The mixture was washed with a saturated aqueous sodium bicarbonate solution, dried with sodium sulfate and evaporated.. The residue was recrystallized from diisopropyl ether/ethyl acetate to give N-(3-(imidazol-1-yl)phenyl)-2-phenylthiazole-4-carboxamide. mp: 131-134 C. IR (nujol, nu): 1665 cm-1 NMR (DMSO-d6, delta): 7.14 (1H, s), 7.42 (1H, d, J=9 Hz), 7.45-7.60 (4H, m), 7.72 (1H, s), 7.94 (1H, d, J=8 Hz), 8.10-8.25 (4H, m), 8.54 (1H, s), 10.41 (1H,s) Mass m/z: 347 (M+1).
	With oxalyl dichloride;N,N-dimethyl-formamide; In dichloromethane; at 0 - 20℃;	Example 43 To a solution of 821 mg of <strong>[7113-10-2]2-phenyl-1,3-thiazole-4-carboxylic acid</strong> in 30 ml of methylenechloride were added dropwise 520 mul of oxalyl chloride and 15 mul of DMF at 0C, followed by stirring at room temperature for 3 hours. From this reaction liquid, 300 mul portion was collected, a solution of 8.3 mg of 2-(methylsulfonyl) aniline hydrochloride and 11 mul of triethylamine in 200 mul of methylenechloride was added thereto at room temperature, followed by stirring overnight. To the reaction liquid were added 100 mg of PS-Isocyanate (Argonaut Technologies, Inc.), 75 mg of PS-Trisamine (Argonaut Technologies, Inc.), and 1 ml of DMF, followed by stirring at room temperature overnight, and the insoluble materials were filtered. The filtrate was concentrated under reduced pressure and the obtained residue was purified by preparative high performance liquid chromatography (methanol-aqueous 0.1% formic acid solution) to prepare 8.4 mg of N-[2-(methylsulfonyl)phenyl]-2-phenyl-1,3-thiazole-4-carboxamide.

With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 22℃; for 4h;

A mixture of <strong>[7113-10-2]2-phenylthiazole-4-carboxylic acid</strong> (1.00 g, 4.87 mmol) in dichloromethane (20 mL) was treated with oxalyl chloride (1.237 g, 9.75 mmol) and drop of Nu,Nu-dimethylformamide and the resulting mixture was stirred at 22 C for 4 h. The solvent was evaporated under reduced pressure and the residual solid was co- evaporated with toluene (10 mL).

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 1667,1669.
[2]Justus Liebigs Annalen der Chemie,1974,p. 1195 - 1205.
[3]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3491 - 3495.
[4]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 2074 - 2079.
[5]Tetrahedron Letters,2008,vol. 49,p. 2005 - 2009.
[6]Patent: US6340678,2002,B1 .Location in patent: Page column 19.
[7]Patent: US6770667,2004,B1 .Location in patent: Page column 17.
[8]Patent: EP2206707,2010,A1 .Location in patent: Page/Page column 46.
[9]Journal of the American Chemical Society,2012,vol. 134,p. 13573 - 13576.
[10]Patent: WO2013/163279,2013,A1 .Location in patent: Paragraph 00218.
[11]Organic and Biomolecular Chemistry,2015,vol. 13,p. 9186 - 9189.
[12]Organic Letters,2018,vol. 20,p. 3132 - 3135.
[13]Journal of Medicinal Chemistry,2019,vol. 62,p. 9299 - 9314.

3
[ 59937-01-8 ]
[ 7113-10-2 ]

Yield	Reaction Conditions	Operation in experiment
98%	With water; sodium hydroxide; In methanol; at 20℃; for 1.03h;	A solution of ethyl 2-phenylthiazole-4-carboxylate (Example 4B, 3.046 g, 13.06 mmol) in methanol (20 mL) was treated with a solution of NaOH (1.044 g, 26.1 mmol) in water (10 mL) added dropwise over 2 min and the resulting solution was stirred at room temperature for 1 h. The methanol was then evaporated under reduced pressure and the residual paste was diluted with a mixture of water (30 mL) and ethyl acetate (200 mL). The pH was adjusted to ~3 with concentrated hydrochloric acid, the organic phase was separated and the aqueous phase was re-extracted with ethyl acetate (2 x 150 mL). The combined organic extract was washed with brine (3 x 35 mL) and dried over anhydrous magnesium sulfate. After concentration of the solvent under reduced pressure, the solid residue obtained was dried in vacuo for 18 h to yield 2.629 g (98%) of the title compound as a white crystalline solid. LC (Method A): 1.842 min. HRMS(ESI) Anal.Calcd for C10H8NO2S [M+H]+ m/z 206.027; found 206.0266. 1H NMR (CDCL3, 400 MHz) delta ppm: 8.30 (s, 1H), 7.94 - 8.05 (m, 2H), 7.4 - 7.55 (m, 3H).
94.9%	With sodium hydroxide; In methanol; at 20℃; for 4h;	General procedure: Sodium hydroxide (2N) was added to a solution of intermediate 2a-i (1 equiv.) in methanol at ambient temperature. The reaction mixture was stirred for 4h and the methanol was removed by rotary evaporation. The resultant mixture was adjusted to pH=5-6 with 1N HCl solution. The precipitated white solid was collected by filtration and dried to give the carboxylic acid intermediate (1a-i).
80%	With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water; at 20℃; for 4h;	General procedure: To a solution of the obtained ethyl ester intermediate (1 equiv) in 2:3:1 THF/MeOH/H2O (18 ml) was added LiOH·H2O (1.5 equiv). After stirring at room temperature for 4 h, the volatiles were removed under reduced pressure. The residue was acidified with 1N hydrochloric acid solution, and then filtered and the filter cake was washed with 5 mL of water, dried in vacuum to afford a white powder. Recrystallization from 75% EtOH gave the desired compounds 1-8.

References: [1]Patent: WO2013/163279,2013,A1 .Location in patent: Paragraph 00217.
[2]European Journal of Medicinal Chemistry,2017,vol. 137,p. 96 - 107.
[3]Organic and Biomolecular Chemistry,2019,vol. 17,p. 252 - 256.
[4]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 525 - 528.
[5]Helvetica Chimica Acta,1944,vol. 27,p. 1432,1433.
[6]Journal of the Chemical Society. Perkin transactions I,1966,vol. 16,p. 1357 - 1360.
[7]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 3491 - 3495.
[8]Chemical and Pharmaceutical Bulletin,2005,vol. 53,p. 437 - 440.
[9]Journal of the Chemical Society. Perkin transactions I,1966,vol. 16,p. 1357 - 1360.
[10]Journal of the Chemical Society. Perkin transactions I,1966,vol. 16,p. 1357 - 1360.
[11]Journal of Medicinal Chemistry,2016,vol. 59,p. 1545 - 1555.
[12]Journal of Medicinal Chemistry,2019,vol. 62,p. 9299 - 9314.

4
[ 38707-83-4 ]
[ 7113-10-2 ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 2167.
[2]Helvetica Chimica Acta,1944,vol. 27,p. 1432,1433.

5
[ 7113-09-9 ]
[ 7113-10-2 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1966,vol. 16,p. 1357 - 1360.

6
[ 186581-53-3 ]
[ 7113-10-2 ]
[ 54001-30-8 ]

References: [1]Justus Liebigs Annalen der Chemie,1975,p. 1618 - 1624.

7
[ 186581-53-3 ]
[ 7113-10-2 ]
[ 7113-02-2 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1966,vol. 16,p. 1357 - 1360.

8
[ 7113-10-2 ]
[ 62-53-3 ]
[ 92868-04-7 ]

References: [1]Journal of general chemistry of the USSR,1963,vol. 33,p. 3590 - 3592.
Zhurnal Obshchei Khimii,1963,vol. 33,p. 3659 - 3661.

9
[ 7113-10-2 ]
[ 21160-52-1 ]

Yield	Reaction Conditions	Operation in experiment
		14.1. 5-Bromo-<strong>[7113-10-2]2-phenyl-thiazole-4-carboxylic acid</strong>To a solution of 2-phenyl-l,3-thiazole-4-carboxylic acid (3.2 g) in abs. THF (190 mL) was added at -78C over 10 min n-BuLi (25 mL, 1.6M in hexanes). After addition, Br2 (1.3 mL) in cyclohexane (7.4 mL) was added over 10 min. The reaction mixture was allowed to warm up to RT and was stirred at this temperature for 3 h. The reaction mixture was then cooled to 00C, carefully quenched with HCl (IM, 32 mL) and extracted with EtOAc (2x). The combined org. phases were washed with aq. sodium thiosulfate (20%), dried over MgStheta4 and evaporated to dryness to give 4.5 g of the desired product. The crude was used without further purification. LC-MS: tR = 0.92 min; [M+H]+: 284.09.

References: [1]Archiv der Pharmazie,1974,vol. 307,p. 81 - 88.
[2]Patent: WO2010/122504,2010,A1 .Location in patent: Page/Page column 52.

10
[ 7113-15-7 ]
[ 7113-10-2 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1966,vol. 16,p. 1357 - 1360.

11
[ 10045-52-0 ]
[ 7113-10-2 ]

References: [1]Bulletin de la Societe Chimique de France,1968,p. 3862 - 3866.

12
[ 7113-10-2 ]
[ 118383-51-0 ]
[ 1026352-69-1 ]

References: [1]Chemical and Pharmaceutical Bulletin,1997,vol. 45,p. 1984 - 1993.

Yield	Reaction Conditions	Operation in experiment
13.6 g (76.9%)		EXAMPLE XIX 4-Carboxy2-phenylthiazole STR15 20.1 g (86.2 mmol) of the compound from Example XVII are dissolved in 400 ml of ethanol. A solution of 17.2 g (430.8 mmol) of sodium hydroxide lozenges in 80 ml of water is added. The mixture is boiled under reflux for 6 hours. Water is added and the pH is brought to 6 with half-concentrated hydrochloric acid, while cooling with ice. The mixture is concentrated on a rotary evaporator and the residue is extracted with ethyl acetate and water. The organic phase is dried over sodium sulphate and concentrated on a rotary evaporator. Yield: 13.6 g (76.9%); Melting point=170-172 C.; Rf =0.11 (CH2 Cl2:methanol, 20:1); Mass (calculated) for C10 H7 NO2 S=205.24; mass spectrum (EI, relative intensity) 205 (100%); 1 H NMR (250 MHz, DMSO-D6) delta13.2 (bs, 1H), 8.52 (s, 1H), 8.01-7.96 (m, 2H), 7.60-7.45 (m, 3H).

15
acidic potassium-salt of/the/ 2-phenyl-thiazole-4,5-dicarboxylic acid [ No CAS ]
[ 7113-10-2 ]

References: [1]Journal of the American Chemical Society,1943,vol. 65,p. 2167.

16
[ 7113-10-2 ]
[ 596130-74-4 ]
2-{(1S,2R)-2-Hydroxy-1-[(2-phenyl-thiazole-4-carbonyl)-amino]-propyl}-thiazole-4-carboxylic acid ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2455 - 2458.

17
[ 7113-10-2 ]
[ 596130-71-1 ]
2-((S)-1-{(2S,3R)-3-Hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-2-methyl-propyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2455 - 2458.

18
[ 7113-10-2 ]
[ 596130-70-0 ]
2-((S)-1-{(2S,3R)-3-Hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-propyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2455 - 2458.

19
[ 7113-10-2 ]
2-[(Z)-1-((2S,3R)-2-Amino-3-hydroxy-butyrylamino)-propenyl]-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
2-((Z)-1-{(2S,3R)-3-Hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-propenyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2455 - 2458.

20
[ 7113-10-2 ]
2-[(1S,2R)-1-((2S,3R)-2-Amino-3-hydroxy-butyrylamino)-2-hydroxy-propyl]-thiazole-4-carboxylic acid ethyl ester [ No CAS ]
2-((1S,2R)-2-Hydroxy-1-{(2S,3R)-3-hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)-amino]-butyrylamino}-propyl)-thiazole-4-carboxylic acid ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2455 - 2458.

21
[ 7113-10-2 ]
[ 124-30-1 ]
N-octadecyl-2-phenylthiazole-4-carboxamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2584 - 2588.
[2]Patent: US2008/255213,2008,A1 .Location in patent: Page/Page column 4; sheet 3.

22
[ 7113-02-2 ]
[ 7113-10-2 ]

Yield	Reaction Conditions	Operation in experiment
80%	With sodium hydroxide; In methanol; at 0℃; for 2h;	General procedure: These compounds 4a-f were prepared using the general methoddescribed by Gududuru et al. [35]. Sodium hydroxide solution (1 M,2.5 mL) was added to a solution of (12a-f), 40-175 mg, in methanol(2.5 mL) at 0 C. The solution was stirred for 2 h, and then themethanol was evaporated in vacuo. The solutionwas acidified withconc HCl and extracted with EtOAc (3 50 mL). The combinedorganic layers were washed with water (50 mL) and brine (50 mL),then dried over Na2SO4, filtered and evaporated in vacuo to affordthe corresponding carboxylic acid derivatives 4a-f.
	With sodium hydroxide; In methanol; at 0℃; for 2h;	Example 3-Synthesis of Thiazole Carboxylic Acid Amides[0101] The synthesis of thiazole derivative (compound 34) was accomplished starting from cysteine as shown in scheme 3.[0102] To a solution of DL-cysteine (3g, 24.76 mmol) in MeOH (50 mL) at 0 C, SOCl2 (2.76 mL, 37.14 mmol) was slowly added and warmed to room temperature then refluxed for 3 h. The reaction mixture was concentrated in vacuo to yield a residue. This residue was taken in to aqueous EtOH (1: 1,30 mL), NaHCO3 (2.28 g, 27.23 mmol) was added, after 10 min benzaldehyde (2.5 mL, 24.76 mmol) was added and stirring continued for 3 h. CHC13 (200 mL) was added to the reaction mixture and washed with water, brine, dried (Na2S04) and solvent was removed in vacuo. The crude product was purified by column chromatography to afford 2- phenylthiazolidine-4-carboxylic acid methyl ester (compound 31): yield 4.7 g, 85%;lH NMR (CDCl3) 6 7.51-7. 62 (m, 2H), 7.32-7. 42 (m, 3H), 5.84 (s, 0.4H), 5.58 (s, 0.6H), 4.24 (t, J= 6.3 Hz, 0.4H), 4.01 (t, J= 7.5 Hz, 0.6H), 3.83 (s, 3H), 3.39-3. 55 (m, 1H), 3.10-3. 26 (m, 1H) ; MS (ESI)m/z 224 (M+1).[0103] Beginning with compound 31,2-phenylthiazole-4-carboxylic acid methyl ester (compound 32) was synthesized following a reported procedure (Kue et al. , "Essential Role for G Proteins in Prostate Cancer Cell Growth and Signaling," Urol. 164: 2162-2167 (2000), which is hereby incorporated by reference in itsentirety). Yield 0.33 g, 68% ; 1H NMR (CDCl3) # 8.20 (s, 1H), 8.0-8. 04 (m, 2H), 7.45-7. 50 (m, 3H), 4.0 (s, 3H); MS (ESI) m/z 220 (M+1).[0104] To a solution of compound 32 (0.5 g, 2.28 mmol) in MeOH (10 mL) at 0 C, IN NaOH (5 mL) was added and stirred for 2 h. To the reaction mixture EtOAc (30 mL) was added and acidified with IN HC1. Extracted with EtOAc (3X50 mL), combined extracts were washed with water, brine, dried (Na2SO4) and solvent was removed under vacuo to give crude acid (compound 33), which was converted to 2- phenylthiazole-4-carboxylic acid octadecylamide (compound 34) following the general procedure described in Example 1 above. Yield 0.30 g, 68%;1H NMR (CDCl3) 88. 10 (s, 1H), 7.96-7. 93 (m, 2H), 7.46-7. 50 (m, 3H), 3.49 (dd,J= 13. 5,6. 9 Hz, 2H), 1.69 (m,2H), 1.27(m, 30H), 0.89 (t, J= 6.3 Hz, 3H); MS(ESI) m/z calcd forC28H45N20S 457.73(M+1), obsd 457.60.
		Add compound 3 (1 mmol) to a round bottom flask at room temperature, add 12 ml of a mixture of MeOH/THF/2.0 N NaOH (2:2:2) to dissolve it, and determine the reaction by TLC (developing agent V petroleum ether / After the end of V ethyl acetate = 2:1), 10 ml of water was added to the reaction system, pH was adjusted to 2 to 3 with 2N HCl, and extracted with EA (3×20 ml), dried over anhydrous sodium sulfate and dried. Get carboxylic acid 4. Compound 4 was used directly in the next reaction without further purification.

References: [1]European Journal of Medicinal Chemistry,2018,vol. 157,p. 462 - 479.
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 2584 - 2588.
[3]Patent: WO2005/49591,2005,A1 .Location in patent: Page/Page column 28.
[4]Patent: US2008/255213,2008,A1 .Location in patent: Page/Page column 4; sheet 2.
[5]Journal of Medicinal Chemistry,2010,vol. 53,p. 5536 - 5548.
[6]Patent: CN110204538,2019,A .Location in patent: Paragraph 0039-0040; 0042.

23
[ 7113-10-2 ]
[ 140645-24-5 ]
3-[(2-phenyl-thiazole-4-carbonyl)-amino]-methyl}-piperidine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]

References: [1]Chemical and Pharmaceutical Bulletin,2005,vol. 53,p. 437 - 440.

24
[ 76883-48-2 ]
[ 7113-10-2 ]
2-phenyl-thiazole-4-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 4727 - 4730.

25
L-(Se)-phenylselenocysteine amide trifluoroacetic acid salt [ No CAS ]
[ 7113-10-2 ]
N-(2-phenyl-1,3-thiazol-2-yl)carbonyl-(Se)-phenylselenocysteine amide [ No CAS ]