1,3-benzothiazole-5-carboxamide

• ChemBase ID: 292824
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: NC(=O)c1cc2c(scn2)cc1
• Canonical SMILES: NC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C8H6N2OS/c9-8(11)5-1-2-7-6(3-5)10-4-12-7/h1-4H,(H2,9,11)
• InChIKey: SHWZYKANRZAEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 1,3-benzothiazole-5-carboxamide
• Synonyms: Benzo[d]thiazole-5-carboxamide

Database IDs

• CAS Number: 1158749-25-7
• PubChem SID: 180678355
• PubChem CID: 68934914

CALCULATED PROPERTIES

• Acid pKa: 14.176457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96408695
• LogD (pH = 7.4): 0.9641118
• Log P: 0.96411204
• Molar Refractivity: 46.2071 cm^3
• Polarizability: 18.457346 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%