(5E)-3-(2,4-dichlorobenzoyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase编号: 231702
• 分子式: C18H12Cl2N2O4S
• 平均质量: 423.26988
• 单一同位素质量: 421.98948323
• SMILES: N1(C(=S)N/C(=C/c2cc(c(cc2)O)OC)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(ccc1O)/C=C\1/NC(=S)N(C1=O)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H12Cl2N2O4S/c1-26-15-7-9(2-5-14(15)23)6-13-17(25)22(18(27)21-13)16(24)11-4-3-10(19)8-12(11)20/h2-8,23H,1H3,(H,21,27)/b13-6+
• InChIKey: JTUFODURIPWXFG-AWNIVKPZSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-3-(2,4-dichlorobenzoyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC传统名: (5E)-3-(2,4-dichlorobenzoyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• 别名: 3-(2,4-Dichloro-benzoyl)-5-(4-hydroxy-3-methoxy-benzylidene)-2-thioxo-imidazolidin-4-one

登记号

• MDL号: MFCD03978450
• PubChem SID: 164287612
• PubChem CID: 5927706

理论计算性质

• Acid pKa: 9.757033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.156984
• LogD (pH = 7.4): 4.155116
• Log P: 4.1570077
• 摩尔折射率: 108.0085 cm^3
• 极化性: 40.83149 Å^3
• 极化表面积: 78.87 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): 3.079

产品相关信息

• 纯度: 95%