(5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 311266
• 分子式: C15H10BrNO2S2
• 平均质量: 380.2794
• 单一同位素质量: 378.93363257
• SMILES: N1(C(=S)S/C(=C\c2oc(cc2)c2ccc(cc2)Br)/C1=O)C
• Canonical SMILES: Brc1ccc(cc1)c1ccc(o1)/C=C/1\SC(=S)N(C1=O)C
• InChI: InChI=1S/C15H10BrNO2S2/c1-17-14(18)13(21-15(17)20)8-11-6-7-12(19-11)9-2-4-10(16)5-3-9/h2-8H,1H3/b13-8-
• InChIKey: LAHHOEUNNUXFEL-JYRVWZFOSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: (5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methylidene}-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: (5Z)-5-{[5-(4-bromophenyl)-2-furyl]methylene}-3-methyl-2-thioxo-1,3-thiazolidin-4-one

登记号

• CAS号: 312926-36-6
• MDL号: MFCD02211430

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3597302
• LogD (pH = 7.4): 4.3597302
• Log P: 4.3597302
• 摩尔折射率: 94.136 cm^3
• 极化性: 36.889107 Å^3
• 极化表面积: 33.45 Å^2