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

• ChemBase编号: 311267
• 分子式: C12H10BrNO3S2
• 平均质量: 360.2467
• 单一同位素质量: 358.92854719
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)O)Br)/C1=O)C
• Canonical SMILES: COc1cc(/C=C/2\SC(=S)N(C2=O)C)cc(c1O)Br
• InChI: InChI=1S/C12H10BrNO3S2/c1-14-11(16)9(19-12(14)18)5-6-3-7(13)10(15)8(4-6)17-2/h3-5,15H,1-2H3/b9-5-
• InChIKey: SUJMGDLBTPFCMK-UITAMQMPSA-N

名称和登记号

名称

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

登记号

• CAS号: 58215-51-3
• MDL号: MFCD02211434

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2705705
• LogD (pH = 7.4): 3.2366602
• Log P: 3.2710207
• 摩尔折射率: 85.1755 cm^3
• 极化性: 32.3347 Å^3
• 极化表面积: 49.77 Å^2