2-(1,3-benzothiazol-2-yl)-3-oxopropanenitrile

• ChemBase ID: 262060
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: c1(nc2c(s1)cccc2)C(C#N)C=O
• Canonical SMILES: O=CC(c1nc2c(s1)cccc2)C#N
• InChI: InChI=1S/C10H6N2OS/c11-5-7(6-13)10-12-8-3-1-2-4-9(8)14-10/h1-4,6-7H
• InChIKey: OOUQWCSFFLPIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-3-oxopropanenitrile
• Synonyms: 2-(1,3-benzothiazol-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD02708838
• PubChem SID: 164317970
• PubChem CID: 3643686

CALCULATED PROPERTIES

• Acid pKa: 7.216735
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7545251
• LogD (pH = 7.4): 1.3611317
• Log P: 1.7627764
• Molar Refractivity: 52.2591 cm^3
• Polarizability: 21.060766 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%