methyl 4-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

• ChemBase编号: 191302
• 分子式: C20H14N2O3S2
• 平均质量: 394.46676
• 单一同位素质量: 394.04458432
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O
• InChI: InChI=1S/C20H14N2O3S2/c1-25-19(24)12-6-8-14(9-7-12)22-18(23)17(27-20(22)26)10-13-11-21-16-5-3-2-4-15(13)16/h2-11,21H,1H3/b17-10-
• InChIKey: YXJDPSAFWRVQHI-YVLHZVERSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• IUPAC传统名: methyl 4-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

登记号

• PubChem SID: 164247212
• PubChem CID: 5559432

理论计算性质

• Acid pKa: 15.859918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.723702
• LogD (pH = 7.4): 4.723702
• Log P: 4.723702
• 摩尔折射率: 111.998 cm^3
• 极化性: 43.772415 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds