(5Z)-5-{2-[(4Z)-2,2-dimethyl-6-phenyl-2,4-dihydro-1,3-dioxin-4-ylidene]ethylidene}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 225947
• 分子式: C17H15NO4S
• 平均质量: 329.3703
• 单一同位素质量: 329.07217897
• SMILES: N1C(=O)S/C(=C\C=C/2\C=C(OC(O2)(C)C)c2ccccc2)/C1=O
• Canonical SMILES: O=C1NC(=O)S/C/1=C\C=C/1\C=C(OC(O1)(C)C)c1ccccc1
• InChI: InChI=1S/C17H15NO4S/c1-17(2)21-12(8-9-14-15(19)18-16(20)23-14)10-13(22-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19,20)/b12-8-,14-9-
• InChIKey: BCUZNLFGFYLDBH-RXAUVDRZSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-{2-[(4Z)-2,2-dimethyl-6-phenyl-2,4-dihydro-1,3-dioxin-4-ylidene]ethylidene}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5Z)-5-{2-[(4Z)-2,2-dimethyl-6-phenyl-1,3-dioxin-4-ylidene]ethylidene}-1,3-thiazolidine-2,4-dione

登记号

• PubChem SID: 164281857
• PubChem CID: 71691945

理论计算性质

• Acid pKa: 7.9044733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1201346
• LogD (pH = 7.4): 2.0051098
• Log P: 2.1218228
• 摩尔折射率: 92.8498 cm^3
• 极化性: 34.256477 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2
• 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