2-N-(3-chlorophenyl)-5-(4-fluorobenzoyl)-1,3-thiazole-2,4-diamine

• ChemBase编号: 5133
• 分子式: C16H11ClFN3OS
• 平均质量: 347.7944432
• 单一同位素质量: 347.02953889
• SMILES: c1c(Cl)cccc1Nc1sc(c(n1)N)C(=O)c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cccc(c1)Cl
• InChI: InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)
• InChIKey: WWGPTHOMFHDEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-(3-chlorophenyl)-5-(4-fluorobenzoyl)-1,3-thiazole-2,4-diamine
• IUPAC传统名: 2-N-(3-chlorophenyl)-5-(4-fluorobenzoyl)-1,3-thiazole-2,4-diamine
• 别名: {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE

登记号

• PubChem SID: 160968563; 99443960
• PubChem CID: 914283; 10062702

理论计算性质

JChem

• Acid pKa: 12.121376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.510174
• LogD (pH = 7.4): 5.5102754
• Log P: 5.510285
• 摩尔折射率: 89.6206 cm^3
• 极化性: 33.214577 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.87
• LOG S: -5.76
• 溶解度: 6.74e-04 g/l

详细说明

DrugBank - DB07489

Drug information: experimental