(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 5471
• 分子式: C17H12N2O4S2
• 平均质量: 372.41818
• 单一同位素质量: 372.02384887
• SMILES: O=C1/C(=C/c2c(O)c([N+](=O)[O-])ccc2)/SC(=S)N1Cc1ccccc1
• Canonical SMILES: S=C1S/C(=C\c2cccc(c2O)[N+](=O)[O-])/C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
• InChIKey: ZTWBCEZQPRYIGY-ZROIWOOFSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: (5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE

登记号

• PubChem SID: 99444309; 160968899
• PubChem CID: 5726921

理论计算性质

JChem

• Acid pKa: 6.0973506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.227615
• LogD (pH = 7.4): 3.0786211
• Log P: 4.3243966
• 摩尔折射率: 103.0268 cm^3
• 极化性: 38.454647 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -5.09
• 溶解度: 3.03e-03 g/l

详细说明

DrugBank - DB07838

Drug information: experimental