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

• ChemBase ID: 232944
• Molecular Formular: C11H9F3N4S
• Molecular Mass: 286.2761696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-4-methyl-5-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-2,5-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: (5E)-4-methyl-5-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-1,3-thiazol-2-imine
• Synonyms: (5E)-2-imino-4-methyl-1,3-thiazol-5(2H)-one [3-(trifluoromethyl)phenyl]hydrazone

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 13.49006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.970259
• LogD (pH = 7.4): 3.970903
• Log P: 3.9709132
• Molar Refractivity: 79.8885 cm^3
• Polarizability: 24.558744 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%