(5E)-4-methyl-5-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-2,5-dihydro-1,3-thiazol-2-imine

• ChemBase编号: 232944
• 分子式: C11H9F3N4S
• 平均质量: 286.2761696
• 单一同位素质量: 286.05000197
• SMILES: S1/C(=N/Nc2cc(C(F)(F)F)ccc2)/C(=NC1=N)C
• Canonical SMILES: N=C1N=C(/C(=N\Nc2cccc(c2)C(F)(F)F)/S1)C
• InChI: InChI=1S/C11H9F3N4S/c1-6-9(19-10(15)16-6)18-17-8-4-2-3-7(5-8)11(12,13)14/h2-5,15,17H,1H3/b15-10?,18-9+
• InChIKey: IHCLRZBEXSQXJU-RPZARWBRSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-4-methyl-5-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-2,5-dihydro-1,3-thiazol-2-imine
• IUPAC传统名: (5E)-4-methyl-5-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-1,3-thiazol-2-imine
• 别名: (5E)-2-imino-4-methyl-1,3-thiazol-5(2H)-one [3-(trifluoromethyl)phenyl]hydrazone

登记号

• MDL号: MFCD06660683
• PubChem SID: 164288854
• PubChem CID: 6413509

理论计算性质

• Acid pKa: 13.49006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.970259
• LogD (pH = 7.4): 3.970903
• Log P: 3.9709132
• 摩尔折射率: 79.8885 cm^3
• 极化性: 24.558744 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%