(2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,6-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile

• ChemBase ID: 230033
• Molecular Formular: C18H15N3S2
• Molecular Mass: 337.4618
• Monoisotopic Mass: 337.0707395
• SMILES: c1(/C(=C(\Nc2c(cccc2C)C)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1c(C)cccc1C)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N3S2/c1-11-6-5-7-12(2)16(11)21-17(22)13(10-19)18-20-14-8-3-4-9-15(14)23-18/h3-9,21-22H,1-2H3/b17-13+
• InChIKey: XLGOFNVJGMSLJW-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,6-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,6-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile
• Synonyms: 2-Benzothiazol-2-yl-3-(2,6-dimethyl-phenylamino)-3-mercapto-acrylonitrile

Database IDs

• MDL Number: MFCD02720458
• PubChem SID: 164285943
• PubChem CID: 5774571

CALCULATED PROPERTIES

• Acid pKa: 6.982008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.592199
• LogD (pH = 7.4): 5.1220765
• Log P: 5.6057496
• Molar Refractivity: 108.7268 cm^3
• Polarizability: 38.18158 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.406

Product Information

• Purity: 95%