2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 117875
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: c12nc(sc2CCCC1C(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1sc2c(n1)C(CCC2)C(=O)O
• InChI: InChI=1S/C10H12N2O3S/c1-5(13)11-10-12-8-6(9(14)15)3-2-4-7(8)16-10/h6H,2-4H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: WUCUXHMWENQAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-(acetylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653322
• PubChem SID: 162089648
• PubChem CID: 49657930

CALCULATED PROPERTIES

• Acid pKa: 3.9729676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2116869
• LogD (pH = 7.4): -1.4272956
• Log P: 1.7472874
• Molar Refractivity: 58.8909 cm^3
• Polarizability: 22.061708 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.87

Product Information

• Purity: 95+%