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

• ChemBase ID: 230040
• Molecular Formular: C16H10FN3S2
• Molecular Mass: 327.3991032
• Monoisotopic Mass: 327.03001756
• SMILES: c1(/C(=C(\Nc2ccc(F)cc2)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1ccc(cc1)F)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H10FN3S2/c17-10-5-7-11(8-6-10)19-15(21)12(9-18)16-20-13-3-1-2-4-14(13)22-16/h1-8,19,21H/b15-12+
• InChIKey: RRXVLTVQOBOCKW-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147339
• PubChem SID: 164285950
• PubChem CID: 6098150

CALCULATED PROPERTIES

• Acid pKa: 6.6983247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6967998
• LogD (pH = 7.4): 4.0753555
• Log P: 4.7216086
• Molar Refractivity: 98.8608 cm^3
• Polarizability: 34.281174 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.853

Product Information

• Purity: 95%