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

• ChemBase ID: 230017
• Molecular Formular: C18H15N3S2
• Molecular Mass: 337.4618
• Monoisotopic Mass: 337.0707395
• SMILES: c1(/C(=C(\Nc2c(c(ccc2)C)C)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1cccc(c1C)C)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N3S2/c1-11-6-5-8-14(12(11)2)20-17(22)13(10-19)18-21-15-7-3-4-9-16(15)23-18/h3-9,20,22H,1-2H3/b17-13+
• InChIKey: RKEYJWFQQAFGOP-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720529
• PubChem SID: 164285927
• PubChem CID: 5902529

CALCULATED PROPERTIES

• Acid pKa: 6.9816647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5922203
• LogD (pH = 7.4): 5.1218915
• Log P: 5.6057496
• Molar Refractivity: 108.7268 cm^3
• Polarizability: 38.181305 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94 - 98°C
• Hydrophobicity(logP): 4.356

Product Information

• Purity: 95%