({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-[3-(trifluoromethyl)phenyl]carbamate

• ChemBase编号: 96685
• 分子式: C14H8ClF3N4O2S
• 平均质量: 388.7521296
• 单一同位素质量: 388.00085886
• SMILES: n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)O/N=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C14H8ClF3N4O2S/c15-11-10(22-4-5-25-12(22)21-11)7-19-24-13(23)20-9-3-1-2-8(6-9)14(16,17)18/h1-7H,(H,20,23)
• InChIKey: HJRPMSFHUBTOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-[3-(trifluoromethyl)phenyl]carbamate
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-[3-(trifluoromethyl)phenyl]carbamate
• 别名: 6-chloro-5-{[({[3-(trifluoromethyl)anilino]carbonyl}oxy)imino]methyl}imidazo[2,1-b][1,3]thiazole

登记号

• MDL号: MFCD00203406
• PubChem SID: 162083334
• PubChem CID: 9582357

理论计算性质

• Acid pKa: 12.295206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.629681
• LogD (pH = 7.4): 4.6296945
• Log P: 4.6297
• 摩尔折射率: 99.9187 cm^3
• 极化性: 31.282621 Å^3
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true