(2E)-2-(1,3-benzothiazol-2-yl)-3-{[4-(propan-2-yl)phenyl]amino}-3-sulfanylprop-2-enenitrile

• ChemBase ID: 230050
• Molecular Formular: C19H17N3S2
• Molecular Mass: 351.48838
• Monoisotopic Mass: 351.08638956
• SMILES: c1(/C(=C(\Nc2ccc(cc2)C(C)C)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1ccc(cc1)C(C)C)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H17N3S2/c1-12(2)13-7-9-14(10-8-13)21-18(23)15(11-20)19-22-16-5-3-4-6-17(16)24-19/h3-10,12,21,23H,1-2H3/b18-15+
• InChIKey: BHYQZNRXIIXMMC-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(1,3-benzothiazol-2-yl)-3-{[4-(propan-2-yl)phenyl]amino}-3-sulfanylprop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(4-isopropylphenyl)amino]-3-sulfanylprop-2-enenitrile
• Synonyms: 2-Benzothiazol-2-yl-3-(4-isopropyl-phenylamino)-3-mercapto-acrylonitrile

Database IDs

• MDL Number: MFCD03147384
• PubChem SID: 164285960
• PubChem CID: 5934095

CALCULATED PROPERTIES

• Acid pKa: 6.992676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.810862
• LogD (pH = 7.4): 5.346313
• Log P: 5.823916
• Molar Refractivity: 112.8352 cm^3
• Polarizability: 40.103542 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.835

Product Information

• Purity: 95%