2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide

• ChemBase编号: 36626
• 分子式: C11H6F4N2O2S2
• 平均质量: 338.3011528
• 单一同位素质量: 337.98068232
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(c(cc(c1F)F)F)F)S
• Canonical SMILES: O=C(Nc1c(F)c(F)cc(c1F)F)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H6F4N2O2S2/c12-3-1-4(13)8(15)9(7(3)14)16-6(18)2-5-10(19)17-11(20)21-5/h1,5H,2H2,(H,16,18)(H,17,19,20)
• InChIKey: WCQUGVJHMGCSEY-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-(2,3,5,6-tetrafluorophenyl)acetamide
• IUPAC传统名: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide
• 别名: 2-(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide

登记号

• MDL号: MFCD12027901
• PubChem SID: 160999933
• PubChem CID: 25220309

理论计算性质

• Acid pKa: 5.2413645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1392496
• LogD (pH = 7.4): 1.4275687
• Log P: 2.535313
• 摩尔折射率: 71.6605 cm^3
• 极化性: 26.228209 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 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