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

• ChemBase编号: 311149
• 分子式: C13H12BrNO3S2
• 平均质量: 374.27328
• 单一同位素质量: 372.94419725
• SMILES: N1(C(=S)S/C(=C/c2c(c(cc(c2)Br)OC)O)/C1=O)CC
• Canonical SMILES: CCN1C(=S)S/C(=C/c2cc(Br)cc(c2O)OC)/C1=O
• InChI: InChI=1S/C13H12BrNO3S2/c1-3-15-12(17)10(20-13(15)19)5-7-4-8(14)6-9(18-2)11(7)16/h4-6,16H,3H2,1-2H3/b10-5+
• InChIKey: XCXMDMYJHGEQAC-BJMVGYQFSA-N

名称和登记号

名称

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

登记号

• CAS号: 359899-47-1
• MDL号: MFCD01152484

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6277397
• LogD (pH = 7.4): 3.6208234
• Log P: 3.6278286
• 摩尔折射率: 89.9241 cm^3
• 极化性: 34.15214 Å^3
• 极化表面积: 49.77 Å^2