(2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,5-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile

• ChemBase ID: 230051
• Molecular Formular: C18H15N3S2
• Molecular Mass: 337.4618
• Monoisotopic Mass: 337.0707395
• SMILES: c1(/C(=C(\Nc2c(ccc(c2)C)C)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1cc(C)ccc1C)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N3S2/c1-11-7-8-12(2)15(9-11)20-17(22)13(10-19)18-21-14-5-3-4-6-16(14)23-18/h3-9,20,22H,1-2H3/b17-13+
• InChIKey: XBVGTQVOIMWWAJ-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,5-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,5-dimethylphenyl)amino]-3-sulfanylprop-2-enenitrile
• Synonyms: 2-Benzothiazol-2-yl-3-(2,5-dimethyl-phenylamino)-3-mercapto-acrylonitrile

Database IDs

• MDL Number: MFCD03147385
• PubChem SID: 164285961
• PubChem CID: 5896308

CALCULATED PROPERTIES

• Acid pKa: 6.980883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5922165
• LogD (pH = 7.4): 5.121455
• Log P: 5.6057496
• Molar Refractivity: 108.7268 cm^3
• Polarizability: 38.18107 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%