2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile

• ChemBase ID: 123541
• Molecular Formular: C11H7ClN2OS
• Molecular Mass: 250.70408
• Monoisotopic Mass: 249.99676153
• SMILES: c1(nc2c(s1)cccc2)C(C#N)C(=O)CCl
• Canonical SMILES: N#CC(c1nc2c(s1)cccc2)C(=O)CCl
• InChI: InChI=1S/C11H7ClN2OS/c12-5-9(15)7(6-13)11-14-8-3-1-2-4-10(8)16-11/h1-4,7H,5H2
• InChIKey: IMHFEMYVEUVYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxobutanenitrile
• Synonyms: 2-(benzo[d]thiazol-2-yl)-4-chloro-3-oxobutanenitrile

Database IDs

• PubChem SID: 162217894
• PubChem CID: 5164190

CALCULATED PROPERTIES

• Acid pKa: 5.8897533
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6400404
• LogD (pH = 7.4): 1.2777567
• Log P: 2.788362
• Molar Refractivity: 61.4888 cm^3
• Polarizability: 24.746206 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true