(5E)-3-(3,4-dimethylphenyl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 71153
• 分子式: C21H16N2O2S2
• 平均质量: 392.49394
• 单一同位素质量: 392.06531976
• SMILES: S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1cc(c(cc1)C)C
• Canonical SMILES: S=C1S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C(=O)N1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H16N2O2S2/c1-12-7-8-14(9-13(12)2)23-20(25)19(27-21(23)26)10-18(24)16-11-22-17-6-4-3-5-15(16)17/h3-11,22H,1-2H3/b19-10+
• InChIKey: ZZYOCYAEBAEKMV-VXLYETTFSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-3-(3,4-dimethylphenyl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: (5E)-3-(3,4-dimethylphenyl)-5-[2-(1H-indol-3-yl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: 3-(3,4-Dimethyl-phenyl)-5-[2-(1H-indol-3-yl)-2-oxo-ethylidene]-2-thioxo-thiazolidin-4-one

登记号

• PubChem SID: 162103704
• PubChem CID: 71299902

理论计算性质

• Acid pKa: 12.104367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.324306
• LogD (pH = 7.4): 5.3242984
• Log P: 5.3243065
• 摩尔折射率: 115.4193 cm^3
• 极化性: 44.73621 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false