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

• ChemBase编号: 310776
• 分子式: C10H7NO3S
• 平均质量: 221.23248
• 单一同位素质量: 221.01466409
• SMILES: N1C(=O)S/C(=C/c2cc(O)ccc2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C\c2cccc(c2)O)/S1
• InChI: InChI=1S/C10H7NO3S/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+
• InChIKey: IKLKVFXCODJJRX-VMPITWQZSA-N

名称和登记号

名称

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

登记号

• CAS号: 184840-72-0
• MDL号: MFCD00640643

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5446389
• LogD (pH = 7.4): 1.4246689
• Log P: 1.5463936
• 摩尔折射率: 58.2019 cm^3
• 极化性: 21.823502 Å^3
• 极化表面积: 66.4 Å^2