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

• ChemBase编号: 36566
• 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)Nc1cc(C(F)(F)F)ccc1)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S2/c13-12(14,15)6-2-1-3-7(4-6)16-9(18)5-8-10(19)17-11(20)21-8/h1-4,8H,5H2,(H,16,18)(H,17,19,20)
• InChIKey: GKLPIYMUAQEEEN-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-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• 别名: 2-(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD12027841
• PubChem SID: 160999873
• PubChem CID: 25220249

理论计算性质

• Acid pKa: 5.874662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7024302
• LogD (pH = 7.4): 1.835875
• Log P: 2.8423536
• 摩尔折射率: 76.7686 cm^3
• 极化性: 28.243162 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