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

• ChemBase编号: 36565
• 分子式: C12H9F3N2O2S2
• 平均质量: 334.3372696
• 单一同位素质量: 334.0057542
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(C(F)(F)F)cccc1)S
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H9F3N2O2S2/c13-12(14,15)6-3-1-2-4-7(6)16-9(18)5-8-10(19)17-11(20)21-8/h1-4,8H,5H2,(H,16,18)(H,17,19,20)
• InChIKey: CRKHVKUYGUJFBJ-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-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
• 别名: 2-(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD12027840
• PubChem SID: 160999872
• PubChem CID: 25220248

理论计算性质

• Acid pKa: 5.6224203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6211793
• LogD (pH = 7.4): 1.7814099
• Log P: 2.8423536
• 摩尔折射率: 76.7686 cm^3
• 极化性: 28.24384 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