6-{[3-(trifluoromethyl)phenyl]sulfanyl}imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

• ChemBase编号: 42304
• 分子式: C13H7F3N2OS2
• 平均质量: 328.3326896
• 单一同位素质量: 327.99518951
• SMILES: n1c(c(n2c1scc2)C=O)Sc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1c(Sc2cccc(c2)C(F)(F)F)nc2n1ccs2
• InChI: InChI=1S/C13H7F3N2OS2/c14-13(15,16)8-2-1-3-9(6-8)21-11-10(7-19)18-4-5-20-12(18)17-11/h1-7H
• InChIKey: QAONKFBVSURDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(trifluoromethyl)phenyl]sulfanyl}imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• IUPAC传统名: 6-{[3-(trifluoromethyl)phenyl]sulfanyl}imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• 别名: 6-{[3-(Trifluoromethyl)phenyl]sulfanyl}imidazo-[2,1-b][1,3]thiazole-5-carbaldehyde; 6-[3-(Trifluoromethyl)phenylthio]imidazo[2,1-b][1,3]thiazole-5-carboxaldehyde 97%; 6-{[3-(trifluoromethyl)phenyl]sulfanyl}imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

登记号

• CAS号: 175277-56-2
• MDL号: MFCD00102587
• PubChem SID: 162047067
• PubChem CID: 2778851

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3729744
• LogD (pH = 7.4): 4.3729997
• Log P: 4.373
• 摩尔折射率: 88.9452 cm^3
• 极化性: 27.747633 Å^3
• 极化表面积: 34.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 86 - 89 °C; 86-89°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%