N-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutanamide

• ChemBase ID: 258305
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1c(sc2c1ccc(c2)NC(=O)CC(=O)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)sc(n2)C)CC(=O)C
• InChI: InChI=1S/C12H12N2O2S/c1-7(15)5-12(16)14-9-3-4-10-11(6-9)17-8(2)13-10/h3-4,6H,5H2,1-2H3,(H,14,16)
• InChIKey: FCVNZOTZZDFWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09804501
• PubChem SID: 164314215
• PubChem CID: 18072876

CALCULATED PROPERTIES

• Acid pKa: 10.550788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6947898
• LogD (pH = 7.4): 1.6957778
• Log P: 1.6961008
• Molar Refractivity: 66.3276 cm^3
• Polarizability: 26.016184 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%