(2E)-2-(1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)amino]-3-sulfanylprop-2-enenitrile

• ChemBase ID: 230043
• Molecular Formular: C17H13N3S2
• Molecular Mass: 323.43522
• Monoisotopic Mass: 323.05508943
• SMILES: c1(/C(=C(\Nc2ccc(cc2)C)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1ccc(cc1)C)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H13N3S2/c1-11-6-8-12(9-7-11)19-16(21)13(10-18)17-20-14-4-2-3-5-15(14)22-17/h2-9,19,21H,1H3/b16-13+
• InChIKey: DRBCFTHJAUDTMK-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)amino]-3-sulfanylprop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)amino]-3-sulfanylprop-2-enenitrile
• Synonyms: 2-Benzothiazol-2-yl-3-mercapto-3-p-tolylamino-acrylonitrile

Database IDs

• MDL Number: MFCD02720702
• PubChem SID: 164285953
• PubChem CID: 6098138

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 6.9438267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0776453
• LogD (pH = 7.4): 4.586996
• Log P: 5.092328
• Molar Refractivity: 103.6856 cm^3
• Polarizability: 36.414406 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.907

Product Information

• Purity: 95%