(5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

• ChemBase编号: 5173
• 分子式: C9H7N3OS
• 平均质量: 205.23638
• 单一同位素质量: 205.03098286
• SMILES: c1cccnc1/C=C\1/SC(=N)NC1=O
• Canonical SMILES: N=C1NC(=O)/C(=C\c2ccccn2)/S1
• InChI: InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+
• InChIKey: LHGOQMPIWSCKBA-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
• IUPAC传统名: (5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
• 别名: 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE

登记号

• PubChem SID: 160968603; 99444000
• PubChem CID: 46937079

理论计算性质

JChem

• Acid pKa: 10.851347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.860007
• LogD (pH = 7.4): 0.87823355
• Log P: 0.8786092
• 摩尔折射率: 66.089 cm^3
• 极化性: 20.942497 Å^3
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.89
• LOG S: -2.65
• 溶解度: 4.58e-01 g/l

详细说明

DrugBank - DB07529

Drug information: experimental