N'-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)-4-(trifluoromethyl)benzohydrazide

• ChemBase编号: 96684
• 分子式: C14H8ClF3N4OS
• 平均质量: 372.7527296
• 单一同位素质量: 372.00594424
• SMILES: n1c2n(ccs2)c(c1Cl)/C=N/NC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N/N=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C14H8ClF3N4OS/c15-11-10(22-5-6-24-13(22)20-11)7-19-21-12(23)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,21,23)
• InChIKey: CMXHPFTWLPTILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)-4-(trifluoromethyl)benzohydrazide
• IUPAC传统名: N'-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)-4-(trifluoromethyl)benzohydrazide
• 别名: N'1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-4-(trifluoromethyl)benzene-1-carbohydrazide

登记号

• MDL号: MFCD00204725
• PubChem SID: 162083333
• PubChem CID: 9582356

理论计算性质

• Acid pKa: 10.3697815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5764687
• LogD (pH = 7.4): 3.576068
• Log P: 3.5765
• 摩尔折射率: 97.4072 cm^3
• 极化性: 30.317133 Å^3
• 极化表面积: 58.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true