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

• ChemBase编号: 36591
• 分子式: C12H8ClF3N2O2S2
• 平均质量: 368.7823296
• 单一同位素质量: 367.96678185
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(C(F)(F)F)cc(cc1)Cl)S
• Canonical SMILES: O=C(Nc1ccc(cc1C(F)(F)F)Cl)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H8ClF3N2O2S2/c13-5-1-2-7(6(3-5)12(14,15)16)17-9(19)4-8-10(20)18-11(21)22-8/h1-3,8H,4H2,(H,17,19)(H,18,20,21)
• InChIKey: BSLDQXNIFNAYTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027866
• PubChem SID: 160999898
• PubChem CID: 25220274

理论计算性质

• Acid pKa: 5.567119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2036028
• LogD (pH = 7.4): 2.376485
• Log P: 3.4463983
• 摩尔折射率: 81.5734 cm^3
• 极化性: 30.222685 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false