6-chloro-3-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase编号: 308537
• 分子式: C7H5ClN2OS
• 平均质量: 200.6454
• 单一同位素质量: 199.98111147
• SMILES: c12nc(c(n1c(cs2)C)C=O)Cl
• Canonical SMILES: O=Cc1c(Cl)nc2n1c(C)cs2
• InChI: InChI=1S/C7H5ClN2OS/c1-4-3-12-7-9-6(8)5(2-11)10(4)7/h2-3H,1H3
• InChIKey: GSNCCGDAPCLMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC传统名: 6-chloro-3-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• 别名: 6-chloro-3-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

登记号

• CAS号: 178449-63-3
• MDL号: MFCD09907455

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4495256
• LogD (pH = 7.4): 1.4495373
• Log P: 1.4495374
• 摩尔折射率: 60.9897 cm^3
• 极化性: 17.733143 Å^3
• 极化表面积: 34.37 Å^2