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

• ChemBase ID: 117805
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: n1c2c(sc1C)ccc(c2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C10H9ClN2OS/c1-6-12-8-4-7(13-10(14)5-11)2-3-9(8)15-6/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: DBKRSQJEKQVXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00986508
• PubChem SID: 162089848
• PubChem CID: 21911771

CALCULATED PROPERTIES

• Acid pKa: 13.019808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0104003
• LogD (pH = 7.4): 2.0115747
• Log P: 2.0115907
• Molar Refractivity: 61.1856 cm^3
• Polarizability: 24.095049 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.747

Product Information

• Purity: 95+%