4-chloro-2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-3-oxo-4-phenylbutanenitrile

• ChemBase ID: 249920
• Molecular Formular: C17H11ClN2OS
• Molecular Mass: 326.80004
• Monoisotopic Mass: 326.02806166
• SMILES: c\1(=C(\C(=O)[C@@H](c2ccccc2)Cl)/C#N)/[nH]c2c(s1)cccc2
• Canonical SMILES: N#C/C(=c\1/sc2c([nH]1)cccc2)/C(=O)[C@@H](c1ccccc1)Cl
• InChI: InChI=1S/C17H11ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)12(10-19)17-20-13-8-4-5-9-14(13)22-17/h1-9,15,20H/b17-12-/t15-/m1/s1
• InChIKey: SLCFHYQTKOTNNL-UHVIJJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-3-oxo-4-phenylbutanenitrile
• IUPAC Traditional name: 2-[(2Z)-3H-1,3-benzothiazol-2-ylidene]-4-chloro-3-oxo-4-phenylbutanenitrile
• Synonyms: (2Z)-2-(1,3-benzothiazol-2(3H)-ylidene)-4-chloro-3-oxo-4-phenylbutanenitrile

Database IDs

• MDL Number: MFCD06660839
• PubChem SID: 164305830
• PubChem CID: 6005996

CALCULATED PROPERTIES

• Acid pKa: 11.0529175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5753355
• LogD (pH = 7.4): 4.575245
• Log P: 4.575337
• Molar Refractivity: 100.8991 cm^3
• Polarizability: 34.079273 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%