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Chemical Structure| 172678-67-0 Chemical Structure| 172678-67-0

Structure of 172678-67-0

Chemical Structure| 172678-67-0

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CAS No.: 172678-67-0

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Product Details of [ 172678-67-0 ]

CAS No. :172678-67-0
Formula : C12H11NO2S
M.W : 233.29
SMILES Code : O=C(C1=CN=C(C2=CC=CC=C2)S1)OCC
MDL No. :MFCD16036490
InChI Key :ROKNTXACUCMRQU-UHFFFAOYSA-N
Pubchem ID :9899456

Safety of [ 172678-67-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 172678-67-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 11
Fraction Csp3 0.17
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 63.64
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

67.43 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.75
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.17
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.99
Log Po/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.

1.91
Log Po/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

3.86
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.94

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.53
Solubility 0.0691 mg/ml ; 0.000296 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.

-4.26
Solubility 0.0129 mg/ml ; 0.0000554 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

-4.3
Solubility 0.0117 mg/ml ; 0.0000501 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately 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

 Yes
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

 Yes
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

 Yes
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.

-5.47 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.

0.55

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)

 2.77

Application In Synthesis of [ 172678-67-0 ]

* 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 [ 172678-67-0 ]

[ 172678-67-0 ] Synthesis Path-Downstream   1~28

  • 1
  • [ 172678-67-0 ]
  • [ 859485-91-9 ]
  • 2
  • [ 172678-67-0 ]
  • [ 10058-38-5 ]
YieldReaction ConditionsOperation in experiment
81.8% With sodium hydroxide; In methanol; at 20℃; for 2h; To a solution of 1-3 (3.2 g, 13.8 mmol) in MeOH (50 mL) was added Sodium hydroxide solution (130 mL, 4 M). The reaction mixture was stirred at room temperature for 2 hours and concentrated under reduced pressure to remove MeOH. The aqueous phase was acidified with aqueous HCl (1 M) till pH=3 and the mixture was extracted with EtOAc, dried with anhydrous Na2SO4, filtered and concentrated to give the crude product. The crude product was purified by silica gel chromatography eluted to give product 1-4 (2.3 g, 81.8%). (0127) MS m/z [ESI]: 206.0 [M+1].
68% With water; lithium hydroxide; In tetrahydrofuran; at 20℃; for 6h; To a stirring solution of compound 111 (1 g, 4.28 mmol) in THF: H2O (1: 1, 20 mL) was added lithium hydroxide monohydrate (515 mg, 21.45 mmol) at room temperature and stirred for 6 h. The reaction was monitored by TLC; after completion of the reaction, the volatiles were removed in vacuo and the pH of the aqueous layer was neutralized with 1 N aqueous HCl. The precipitated solid was filtered and dried in vacuo to afford compound 112 (600 mg, 68%) as pale yellow solid. TLC: 30% EtOAc/ hexanes (Rf: 0.1); 1H NMR (DMSO-d6, 400 MHz): delta 7.93 (s, 1H), 7.92-7.88 (m, 2H), 7.51-7.43 (m, 3H); LCMS Calculated for C10H7NO2S: 205.02; LCMS observed: 206.1 (M+1)+.
  • 3
  • [ 33142-21-1 ]
  • [ 172678-67-0 ]
  • 5
  • sodium-salt of 2-chloro-3-oxo-propionic acid ethyl ester [ No CAS ]
  • [ 172678-67-0 ]
  • 6
  • [ 4504-12-5 ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
  • 7
  • [ 4504-12-5 ]
  • [ 2227-79-4 ]
  • (4R,5R)-2-Phenyl-4-phenylamino-4,5-dihydro-thiazole-5-carboxylic acid ethyl ester [ No CAS ]
  • (4S,5R)-2-Phenyl-4-phenylamino-4,5-dihydro-thiazole-5-carboxylic acid ethyl ester [ No CAS ]
  • [ 172678-67-0 ]
  • 8
  • [ 172678-67-0 ]
  • [ 859471-93-5 ]
  • 10
  • [ 172678-67-0 ]
  • dimethyl-(2-phenyl-thiazol-5-ylmethyl)-amine [ No CAS ]
  • 11
  • [ 172678-67-0 ]
  • diethyl-(2-phenyl-thiazol-5-ylmethyl)-amine [ No CAS ]
  • 14
  • α-formyl-α-chloroacetate [ No CAS ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
YieldReaction ConditionsOperation in experiment
15% In ethanol; Step 20a A solution of alpha-formyl-alpha-chloroacetate (9.34 g, 49.5 mmol, 1 eq) and thiobenzamide (6.79 g, 49.5 mmol, 1 eq) in EtOH (37.0 mL) is refluxed for 1 hr. The solution changes from an orange/brown color to a deep green. This solution is washed with water and extracted with CH2Cl2. The organic fraction is dried over Na2SO4, filtered, and the solvent removed in vacuo. The product is purified by column chromatography using a Biotage Flash 40M column (20% hexanes/EtOAc) to give ethyl 2-phenyl-thiazole-5-carboxylate as a deep orange oil (1.82 g, 15%). MS (ESI) for C12H13NO3S m/z 252.1 (M+H)+.
  • 15
  • ethyl formyl β chloracetate [ No CAS ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; benzene; Stage A: 2-phenyl-5-carbethoxy-thiazole A solution of ethyl formyl beta chloracetate in 240 ml of benzene was added to a suspension of 78 g of thiobenzamide in 200 ml of benzene and the mixture was refluxed for 3 hours 30 minutes while eliminating the water formed. The reaction medium was cooled and 320 ml of a 20% solution of potassium carbonate and 220 ml of water were added slowly. Extraction was carried out with ether, followed by washing, drying and distillation under reduced pressure to obtain 75.5 g of the desired product.
  • 16
  • [ 172678-67-0 ]
  • [ 67049-00-7 ]
  • 17
  • [ 83553-48-4 ]
  • [ 98-80-6 ]
  • [ 172678-67-0 ]
  • 18
  • [ 172678-67-0 ]
  • [ 1332459-55-8 ]
  • 19
  • [ 55-21-0 ]
  • [ 172678-67-0 ]
  • 20
  • [ 98-88-4 ]
  • [ 172678-67-0 ]
  • 21
  • [ 33142-21-1 ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
YieldReaction ConditionsOperation in experiment
45.9% With magnesium sulfate heptahydrate; In toluene; at 100℃; for 4h; To a solution of 1-2 (4.5 g, 30.0 mmol) and thiobenzamide (4.1 g, 30.0 mmol) in toluene (50 mL) was added magnesium sulfate heptahydrate (7.2 g, 59.8 mmol). The reaction mixture was stirred at 100 C. for 4 hours and quenched with ice water (100 mL), extracted with ether, washed with brine, dried with anhydrous Na2SO4, filtered and concentrated to give the crude product. The crude product was purified by silica gel chromatography eluted to give product 1-3 (3.2 g, 45.9%). MS m/z [ESI]: 234.1 [M+1].
35% With magnesium sulfate; In toluene; at 90℃; for 16h;Inert atmosphere; To a stirring solution of benzothioamide (25 g, 182.48 mmol) in toluene (250 mL) under inert atmosphere were added ethyl 2-chloro-3-oxopropanoate 96 (41.15 g, 274.34 mmol), anhydrous magnesium sulfate (65.85 g, 547.44 mmol) at room temperature and heated to 90 oC and stirred for 16 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was diluted with water and extracted with EtOAc. The combined organic extracts were dried over anhydrous sodium sulfate, filtered and concentrated in vacuo to obtain the crude. The crude was purified through silica gel column chromatography using 10% EtOAc/ hexanes to afford compound 111 (15 g, 35%) as pale yellow solid. TLC: 20% EtOAc/ hexanes (Rf: 0.8); 1H NMR (400 MHz, DMSO-d6): delta 8.49 (s, 1H), 8.04-8.01 (m, 2H), 7.58-7.51 (m, 3H), 4.34 (q, J = 7.2 Hz, 2H), 1.32 (t, J = 7.1 Hz, 3H); LCMS Calculated for C12H11NO2S: 233.05; LCMS observed: 234.1 (M+1)+.
  • 22
  • [ 65-85-0 ]
  • [ 172678-67-0 ]
  • 23
  • [ 2227-79-4 ]
  • 2-bromo-3-ethoxy-3-hydroxy-propionic acid ethyl ester [ No CAS ]
  • [ 172678-67-0 ]
YieldReaction ConditionsOperation in experiment
17% In 1,4-dioxane; water; at 80℃; for 1h; Ethyl-3-ethoxyacryalate (4.0 g, 27.7 mmol) was dissolved in dioxane-H2O (30 ml, 1:1 v/v) and cooled to -10 C. N-Bromosuccinimide (5.43 g, 30.5 mmol) was added to this solution and the reaction mixture was allowed to warm up to room temperature and further stirred for 1 h. Thiobenzamide (3.8 g, 27.7 mmol) was then added and the reaction mixture was further heated to 80 C for 1 h. The reaction mixture was then cooled to room temperature and quenched with aqueous ammonia solution. The organic product was extracted with EtOAc and combined extracts were washed with H2O and brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The crude product was purified by column chromatography (silica gel 60-120 mesh, eluent 5-10% EtOAc in petroleum ether) to afford ethyl 2-phenylthiazole-5-carboxylate (1.1 g, yield 17%) as a yellow solid. 1H NMR (300 MHz, CDCl3) delta 8.43 (s, 1 H), 8.01 - 7.98 (m, 2H), 7.48 - 7.48 (m, 3H), 4.44 - 4.37 (q, J = 7.2 Hz, 2H), 1.44 - 1.39 (t, J = 7.2 Hz, 3H). MS (ESI) m/z: Calculated for C12H11NO2S: 233.05; found: 234.0 (M+H)+.
  • 24
  • [ 1001-26-9 ]
  • [ 172678-67-0 ]
  • 25
  • [ 5941-55-9 ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
YieldReaction ConditionsOperation in experiment
14% To a solution of (E)-ethyl 3-ethoxyacrylate (12.6 g, 87.6 mmol) in 1,4-dioxane (50 mL) and water (50 mL) was added NBS (17.2 g, 96.4 mmol) at 0C. The mixture was stirred for 1 hour at room temperature. Benzothioamide (12.1 g, 87.6 mmol) was added and the mixture was stirred for 1 hour at 80-90C. The reaction mixture was cooled down to room temperature and poured into NH4OH (300 mL, 3% in water) and extracted with ethyl acetate (150 mL x 2), dried over sodium sulfate, concentrated and purified by chromatography (PE:EA =10/1) to give compound 10-la (2.9 g, 14% yield); LCMS (ESI): m/z 234 [M+Hf?.
  • 26
  • [ 172678-67-0 ]
  • N-((2',3-dimethyl-[2,4'-bipyridin]-5-yl)methyl)-2-phenylthiazole-5-carboxamide [ No CAS ]
  • 27
  • [ 172678-67-0 ]
  • [ 351428-32-5 ]
  • 28
  • [ 172678-67-0 ]
  • [ 10045-50-8 ]
 

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