N-(6-amino-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 10964
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c1(nc2c(s1)cc(N)cc2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C9H9N3OS/c1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9/h2-4H,10H2,1H3,(H,11,12,13)
• InChIKey: QYCAVTLNCHRGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-(6-amino-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N-(6-amino-1,3-benzothiazol-2-yl)acetamide; N-(6-Aminobenzothiazol-2-yl)acetamide

Database IDs

• CAS Number: 533-41-5
• MDL Number: MFCD00462580
• PubChem SID: 160974271
• PubChem CID: 739505

CALCULATED PROPERTIES

• Acid pKa: 10.78498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2054607
• LogD (pH = 7.4): 1.206323
• Log P: 1.2065061
• Molar Refractivity: 56.1654 cm^3
• Polarizability: 21.639233 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false