1,3-benzothiazole-2-carboxamide

• ChemBase ID: 113553
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1(nc2c(s1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C8H6N2OS/c9-7(11)8-10-5-3-1-2-4-6(5)12-8/h1-4H,(H2,9,11)
• InChIKey: LYASTVLDAJIXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: 1,3-benzothiazole-2-carboxamide
• Synonyms: Benzothiazole-2-carboxylic acid amide

Database IDs

• CAS Number: 29198-43-4
• MDL Number: MFCD03731182
• PubChem SID: 162099042
• PubChem CID: 638561

CALCULATED PROPERTIES

• Acid pKa: 12.108316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3416569
• LogD (pH = 7.4): 1.3416646
• Log P: 1.3416569
• Molar Refractivity: 45.6843 cm^3
• Polarizability: 18.47822 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.636

Product Information

• Purity: 95+%