2-chloro-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 17741
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: c12c(sc(n1)NC(=O)CCl)ccc(c2)C
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)ccc(c2)C
• InChI: InChI=1S/C10H9ClN2OS/c1-6-2-3-8-7(4-6)12-10(15-8)13-9(14)5-11/h2-4H,5H2,1H3,(H,12,13,14)
• InChIKey: OVTBAYQVGPQKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(5-methyl-benzothiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD07186539
• PubChem SID: 160981048
• PubChem CID: 3164315

CALCULATED PROPERTIES

• Acid pKa: 10.568099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.086193
• LogD (pH = 7.4): 3.0859172
• Log P: 3.0861974
• Molar Refractivity: 61.2594 cm^3
• Polarizability: 24.112463 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false