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

• ChemBase编号: 231617
• 分子式: C19H14Cl2N2O4S
• 平均质量: 437.29646
• 单一同位素质量: 436.0051333
• SMILES: N1(C(=S)N/C(=C/c2cc(c(cc2)OC)OC)/C1=O)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/NC(=S)N(C1=O)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C19H14Cl2N2O4S/c1-26-15-6-3-10(8-16(15)27-2)7-14-18(25)23(19(28)22-14)17(24)12-5-4-11(20)9-13(12)21/h3-9H,1-2H3,(H,22,28)/b14-7+
• InChIKey: YBQOOTWWBXFKCY-VGOFMYFVSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03976139
• PubChem SID: 164287527
• PubChem CID: 5909771

理论计算性质

• Acid pKa: 11.004245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.302901
• LogD (pH = 7.4): 4.302795
• Log P: 4.3029017
• 摩尔折射率: 112.4908 cm^3
• 极化性: 42.73147 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.555

产品相关信息

• 纯度: 95%