N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 239046
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: c1(nc2c(s1)cc(cc2)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C9H7ClN2OS/c1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9/h2-4H,1H3,(H,11,12,13)
• InChIKey: BCQXILHHRAEBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD01133052
• PubChem SID: 164294956
• PubChem CID: 959639

CALCULATED PROPERTIES

• Acid pKa: 10.771957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6394744
• LogD (pH = 7.4): 2.6393015
• Log P: 2.6394768
• Molar Refractivity: 56.2698 cm^3
• Polarizability: 22.402515 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%