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

• ChemBase ID: 230057
• Molecular Formular: C17H12ClN3S2
• Molecular Mass: 357.88028
• Monoisotopic Mass: 357.01611708
• SMILES: c1(/C(=C(\Nc2c(c(Cl)ccc2)C)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1cccc(c1C)Cl)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H12ClN3S2/c1-10-12(18)5-4-7-13(10)20-16(22)11(9-19)17-21-14-6-2-3-8-15(14)23-17/h2-8,20,22H,1H3/b16-11+
• InChIKey: HBPLYATUDPRZEI-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147391
• PubChem SID: 164285967
• PubChem CID: 5940546

CALCULATED PROPERTIES

• Acid pKa: 6.74556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.674118
• LogD (pH = 7.4): 5.077112
• Log P: 5.696373
• Molar Refractivity: 108.4904 cm^3
• Polarizability: 38.256973 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.922

Product Information

• Purity: 95%