N-(1,3-benzothiazol-2-yl)-3-chloropropanamide

• ChemBase ID: 60545
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9ClN2OS/c11-6-5-9(14)13-10-12-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13,14)
• InChIKey: BDRXIJMJSBTEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-chloropropanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-chloropropanamide
• Synonyms: N-1,3-Benzothiazol-2-yl-3-chloropropanamide

Database IDs

• CAS Number: 2877-36-3
• MDL Number: MFCD01213665
• PubChem SID: 162026286
• PubChem CID: 3125207

CALCULATED PROPERTIES

• Acid pKa: 10.721492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8097858
• LogD (pH = 7.4): 2.809592
• Log P: 2.8097887
• Molar Refractivity: 60.9176 cm^3
• Polarizability: 24.187294 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false