(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 310788
• 分子式: C12H11NO4S
• 平均质量: 265.28504
• 单一同位素质量: 265.04087884
• SMILES: N1C(=O)S/C(=C\c2cc(c(cc2)O)OCC)/C1=O
• Canonical SMILES: CCOc1cc(ccc1O)/C=C/1\SC(=O)NC1=O
• InChI: InChI=1S/C12H11NO4S/c1-2-17-9-5-7(3-4-8(9)14)6-10-11(15)13-12(16)18-10/h3-6,14H,2H2,1H3,(H,13,15,16)/b10-6-
• InChIKey: HTFKYUIYCWNLNL-POHAHGRESA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• 别名: (5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione

登记号

• CAS号: 331003-75-9
• MDL号: MFCD00683374

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7438111
• LogD (pH = 7.4): 1.6266294
• Log P: 1.7455304
• 摩尔折射率: 69.4137 cm^3
• 极化性: 26.199593 Å^3
• 极化表面积: 75.63 Å^2