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

• ChemBase ID: 230056
• Molecular Formular: C17H13N3OS2
• Molecular Mass: 339.43462
• Monoisotopic Mass: 339.05000405
• SMILES: c1(/C(=C(\Nc2cc(OC)ccc2)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: COc1cccc(c1)N/C(=C(\c1nc2c(s1)cccc2)/C#N)/S
• InChI: InChI=1S/C17H13N3OS2/c1-21-12-6-4-5-11(9-12)19-16(22)13(10-18)17-20-14-7-2-3-8-15(14)23-17/h2-9,19,22H,1H3/b16-13+
• InChIKey: JZXOYBQAQBUMRK-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147390
• PubChem SID: 164285966
• PubChem CID: 6298830

CALCULATED PROPERTIES

• Acid pKa: 6.848654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4035625
• LogD (pH = 7.4): 3.8613591
• Log P: 4.4212356
• Molar Refractivity: 105.1076 cm^3
• Polarizability: 37.152206 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.511

Product Information

• Purity: 95%