(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 311112
• 分子式: C12H11NO3S2
• 平均质量: 281.35064
• 单一同位素质量: 281.01803522
• SMILES: N1(C(=S)S/C(=C/c2cc(c(cc2)OC)O)/C1=O)C
• Canonical SMILES: COc1ccc(cc1O)/C=C\1/SC(=S)N(C1=O)C
• InChI: InChI=1S/C12H11NO3S2/c1-13-11(15)10(18-12(13)17)6-7-3-4-9(16-2)8(14)5-7/h3-6,14H,1-2H3/b10-6+
• InChIKey: FYJSHHXPSLMVKG-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: (5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: (5E)-5-(3-hydroxy-4-methoxybenzylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one

登记号

• CAS号: 331261-30-4
• MDL号: MFCD00617390

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.502246
• LogD (pH = 7.4): 2.5005186
• Log P: 2.502268
• 摩尔折射率: 77.5527 cm^3
• 极化性: 29.514399 Å^3
• 极化表面积: 49.77 Å^2