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[ CAS No. 2227-79-4 ] {[proInfo.proName]}

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Chemical Structure| 2227-79-4
Chemical Structure| 2227-79-4
Structure of 2227-79-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2227-79-4 ]

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Product Citations

Product Details of [ 2227-79-4 ]

CAS No. :2227-79-4 MDL No. :MFCD00008060
Formula : C7H7NS Boiling Point : -
Linear Structure Formula :- InChI Key :QIOZLISABUUKJY-UHFFFAOYSA-N
M.W : 137.20 Pubchem ID :683563
Synonyms :
Chemical Name :Benzothioamide

Calculated chemistry of [ 2227-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.91
TPSA : 58.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.2 mg/ml ; 0.00878 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.66 mg/ml ; 0.00481 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.949 mg/ml ; 0.00692 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 2227-79-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2227-79-4 ]

* 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 [ 2227-79-4 ]

[ 2227-79-4 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 17823-69-7 ]
  • [ 2227-79-4 ]
  • [ 15908-64-2 ]
  • 2
  • [ 4504-12-5 ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
  • 3
  • [ 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 ]
  • 4
  • [ 2227-79-4 ]
  • [ 188869-05-8 ]
  • [ 1004527-72-3 ]
YieldReaction ConditionsOperation in experiment
78% at 140℃; for 0.333333h;Neat (no solvent); tert-Butyl 3-bromor4-oxopiperidine-l-carboxylate (1.0 g, 3.6 mmol) and benzothioamide (490 mg, 3.6 mmol) were heated neat at 1400C for 10 minutes. After cooling down, the resulting brown solid was sonicated in AcOEt for 10 minutes. Filtration and drying yielded 2-phenyl-4, 5, 6, 7- tetrahydrothiazolo [5, 4-c] pyridine hydrobromide as a brown solid (829 mg, 78percent): 1H NMR (400 MHz, DMSO-d6) delta 3.06-3.12 (m, 2H), 3.49-3.57 (m, 2H), 4.46-4.53 (m, 2H), 7.50-7.56 (m, 3H), 7.90-7.94 (m, 2H), 9.35 (br, 2H); m/z (APCI pos) 217.1 (10percent) [M+H] .
  • 7
  • 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)+.
  • 8
  • 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.
  • 9
  • [ 1113-59-3 ]
  • [ 2227-79-4 ]
  • [ 7113-10-2 ]
YieldReaction ConditionsOperation in experiment
99% In 1,4-dioxane; for 2h;Heating / reflux; Step 1. 2-Phenyl-thiazole-4-carboxylic acid A solution of thiobenzamide (Aldrich; 1.37 g, 10 mmol) and 3-bromopyruvic acid (1.67 g, 10 mmol) in dioxane (50 mL) was heated at reflux for 2 hrs. The solution was concentrated in vacuo. Water (50 mL) was added. The resulting solid was filtered and triturated with ether to give a white solid (2.0 g, 99%).
0.8 g In 1,4-dioxane; at 110℃; for 2h; To a solution of 1-1 (1.0 g, 7.3 mmol) and 3-bromopyruvic acid (1.2 g, 7.3 mmol) in 1,4-dioxane (50 mL). The reaction mixture was stirred at 110 C. for 2 hours. The mixture was quenched with ice water (100 mL), extracted with EtOAc, 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 1-2 (0.8 g, 53.5). MS m/z [ESI]: 206.0 [M+1].
  • 10
  • [ 64611-67-2 ]
  • [ 2227-79-4 ]
  • [ 2521-25-7 ]
  • 11
  • [ 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)+.
  • 12
  • [ 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)+.
  • 13
  • [ 2227-79-4 ]
  • [ 3704-41-4 ]
  • 14
  • [ 4225-92-7 ]
  • [ 2227-79-4 ]
  • 4-mesityl-2-phenylthiazole [ No CAS ]
  • 15
  • [ 57772-50-6 ]
  • [ 2227-79-4 ]
  • 8-methyl-2-phenyl-4H-benzo[d][1,3]thiazine [ No CAS ]
  • 16
  • [ 37585-16-3 ]
  • [ 2227-79-4 ]
  • 7-chloro-2-phenyl-4H-benzo[d][1,3]thiazine [ No CAS ]
  • 17
  • [ 118-92-3 ]
  • [ 2227-79-4 ]
  • [ 62838-24-8 ]
  • [ 15351-42-5 ]
  • 18
  • [ 769-42-6 ]
  • [ 101906-05-2 ]
  • [ 2227-79-4 ]
  • 6-hydroxy-1,3-dimethyl-5-(2-phenyl-4-(4-(trifluoromethyl)phenyl)thiazol-5-yl)pyrimidine-2,4(1H,3H)-dione [ No CAS ]
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