(2E)-2-(1,3-benzothiazol-2-yl)-3-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-3-sulfanylprop-2-enenitrile

• ChemBase ID: 230029
• Molecular Formular: C17H9ClF3N3S2
• Molecular Mass: 411.8516696
• Monoisotopic Mass: 410.98785164
• SMILES: c1(/C(=C(\Nc2cc(C(F)(F)F)ccc2Cl)/S)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(/Nc1cc(ccc1Cl)C(F)(F)F)\S)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H9ClF3N3S2/c18-11-6-5-9(17(19,20)21)7-13(11)23-15(25)10(8-22)16-24-12-3-1-2-4-14(12)26-16/h1-7,23,25H/b15-10+
• InChIKey: AFYCHPKEQOALHS-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(1,3-benzothiazol-2-yl)-3-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-3-sulfanylprop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(1,3-benzothiazol-2-yl)-3-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-3-sulfanylprop-2-enenitrile
• Synonyms: 2-Benzothiazol-2-yl-3-(2-chloro-5-trifluoromethyl-phenylamino)-3-mercapto-acrylonitrile

Database IDs

• MDL Number: MFCD06654912
• PubChem SID: 164285939
• PubChem CID: 5908103

CALCULATED PROPERTIES

• Acid pKa: 6.4406447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0172267
• LogD (pH = 7.4): 5.2750444
• Log P: 6.0608
• Molar Refractivity: 109.4229 cm^3
• Polarizability: 37.562595 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.639

Product Information

• Purity: 95%