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

• ChemBase编号: 311153
• 分子式: C12H10BrNO4S
• 平均质量: 344.1811
• 单一同位素质量: 342.95139081
• SMILES: N1C(=O)S/C(=C/c2c(c(cc(c2)Br)OCC)O)/C1=O
• Canonical SMILES: CCOc1cc(Br)cc(c1O)/C=C\1/SC(=O)NC1=O
• InChI: InChI=1S/C12H10BrNO4S/c1-2-18-8-5-7(13)3-6(10(8)15)4-9-11(16)14-12(17)19-9/h3-5,15H,2H2,1H3,(H,14,16,17)/b9-4+
• InChIKey: POQSLJJYFGNMIW-RUDMXATFSA-N

名称和登记号

名称

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

登记号

• CAS号: 313530-35-7
• MDL号: MFCD01102426

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5111744
• LogD (pH = 7.4): 2.3175104
• Log P: 2.514283
• 摩尔折射率: 77.0365 cm^3
• 极化性: 29.118704 Å^3
• 极化表面积: 75.63 Å^2