2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase编号: 36635
• 分子式: C12H9F3N2O3S2
• 平均质量: 350.3366696
• 单一同位素质量: 350.00066882
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(OC(F)(F)F)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H9F3N2O3S2/c13-12(14,15)20-7-3-1-6(2-4-7)16-9(18)5-8-10(19)17-11(21)22-8/h1-4,8H,5H2,(H,16,18)(H,17,19,21)
• InChIKey: MLHXYLFZRHRCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC传统名: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
• 别名: 2-(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide

登记号

• MDL号: MFCD12027911
• PubChem SID: 160999942
• PubChem CID: 25220319

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2604454
• LogD (pH = 7.4): 2.393884
• Log P: 3.3956168
• 摩尔折射率: 73.8652 cm^3
• 极化性: 29.022062 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.892691

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false