2-amino-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 12702
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: s1c(nc2c1cc(cc2)C(=O)N)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(=O)N
• InChI: InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)
• InChIKey: HPRLVAQRFQEQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-1,3-benzothiazole-6-carboxamide; 2-Amino-benzothiazole-6-carboxylic acid amide

Database IDs

• CAS Number: 111962-90-4
• MDL Number: MFCD01466259
• PubChem SID: 160976009
• PubChem CID: 606347

CALCULATED PROPERTIES

• Acid pKa: 14.234351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80148995
• LogD (pH = 7.4): 0.8192052
• Log P: 0.81943613
• Molar Refractivity: 50.3808 cm^3
• Polarizability: 19.596191 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false