(2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,4-difluorophenyl)amino]-3-sulfanylprop-2-enenitrile

• ChemBase ID: 230053
• Molecular Formular: C16H9F2N3S2
• Molecular Mass: 345.3895664
• Monoisotopic Mass: 345.02059574
• SMILES: c1(/C(=C(\Nc2c(cc(cc2)F)F)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1ccc(cc1F)F)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H9F2N3S2/c17-9-5-6-12(11(18)7-9)20-15(22)10(8-19)16-21-13-3-1-2-4-14(13)23-16/h1-7,20,22H/b15-10+
• InChIKey: OMOFPUPHTVCBEI-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,4-difluorophenyl)amino]-3-sulfanylprop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(1,3-benzothiazol-2-yl)-3-[(2,4-difluorophenyl)amino]-3-sulfanylprop-2-enenitrile
• Synonyms: 2-Benzothiazol-2-yl-3-(2,4-difluoro-phenylamino)-3-mercapto-acrylonitrile

Database IDs

• MDL Number: MFCD03147387
• PubChem SID: 164285963
• PubChem CID: 5923057

CALCULATED PROPERTIES

• Acid pKa: 6.5061255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8265376
• LogD (pH = 7.4): 4.1123457
• Log P: 4.8643107
• Molar Refractivity: 99.0772 cm^3
• Polarizability: 33.970955 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.102

Product Information

• Purity: 95%