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

• ChemBase编号: 311514
• 分子式: C11H9NO3S2
• 平均质量: 267.32406
• 单一同位素质量: 267.00238515
• SMILES: N1C(=S)S/C(=C\c2c(ccc(c2)OC)O)/C1=O
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)NC2=O)c(cc1)O
• InChI: InChI=1S/C11H9NO3S2/c1-15-7-2-3-8(13)6(4-7)5-9-10(14)12-11(16)17-9/h2-5,13H,1H3,(H,12,14,16)/b9-5-
• InChIKey: YEJUJHJJZCVXBL-UITAMQMPSA-N

名称和登记号

名称

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

登记号

• CAS号: 127378-32-9
• MDL号: MFCD20503003

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2741044
• LogD (pH = 7.4): 2.0182402
• Log P: 2.2785919
• 摩尔折射率: 72.656 cm^3
• 极化性: 27.674484 Å^3
• 极化表面积: 58.56 Å^2