4-{[(4Z)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid

• ChemBase编号: 233454
• 分子式: C18H14N2O3S
• 平均质量: 338.38036
• 单一同位素质量: 338.07251332
• SMILES: N1(C(=S)N/C(=C\c2ccc(C(=O)O)cc2)/C1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(cc2)C(=O)O)/C1=O
• InChI: InChI=1S/C18H14N2O3S/c1-11-2-8-14(9-3-11)20-16(21)15(19-18(20)24)10-12-4-6-13(7-5-12)17(22)23/h2-10H,1H3,(H,19,24)(H,22,23)/b15-10-
• InChIKey: OWHXDNVZQVNGLA-GDNBJRDFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4Z)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
• IUPAC传统名: 4-{[(4Z)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
• 别名: 4-{[1-(4-methylphenyl)-5-oxo-2-thioxoimidazolidin-4-ylidene]methyl}benzoic acid

登记号

• MDL号: MFCD03961606
• PubChem SID: 164289364
• PubChem CID: 5918645

理论计算性质

• Acid pKa: 4.061516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1694293
• LogD (pH = 7.4): 0.49704388
• Log P: 3.620011
• 摩尔折射率: 96.6901 cm^3
• 极化性: 36.24967 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.142

产品相关信息

• 纯度: 95%