3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 311583
• 分子式: C11H8ClNO2S2
• 平均质量: 285.76972
• 单一同位素质量: 284.96849818
• SMILES: c1(c(n(c(=S)s1)c1ccc(cc1)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(=S)n(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO2S2/c1-6-9(10(14)15)17-11(16)13(6)8-4-2-7(12)3-5-8/h2-5H,1H3,(H,14,15)
• InChIKey: IAQINBZWTJNCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid
• 别名: 3-(4-chlorophenyl)-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylic acid

登记号

• CAS号: 488804-08-6
• MDL号: MFCD02855629

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2307893
• LogD (pH = 7.4): 0.17956166
• Log P: 3.6479623
• 摩尔折射率: 75.4325 cm^3
• 极化性: 28.634426 Å^3
• 极化表面积: 40.54 Å^2