N-(2-amino-6-methyl-1,3-benzothiazol-5-yl)acetamide

• ChemBase ID: 14407
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c12c(cc(c(c1)NC(=O)C)C)sc(n2)N
• Canonical SMILES: CC(=O)Nc1cc2nc(sc2cc1C)N
• InChI: InChI=1S/C10H11N3OS/c1-5-3-9-8(13-10(11)15-9)4-7(5)12-6(2)14/h3-4H,1-2H3,(H2,11,13)(H,12,14)
• InChIKey: DUWIACCTNKYBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-6-methyl-1,3-benzothiazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-amino-6-methyl-1,3-benzothiazol-5-yl)acetamide
• Synonyms: N-(2-Amino-6-methyl-benzothiazol-5-yl)-acetamide

Database IDs

• CAS Number: 351437-81-5
• MDL Number: MFCD01921392
• PubChem SID: 160977714
• PubChem CID: 816964

CALCULATED PROPERTIES

• Acid pKa: 13.829972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6595865
• LogD (pH = 7.4): 1.7191086
• Log P: 1.7199275
• Molar Refractivity: 61.2066 cm^3
• Polarizability: 23.386744 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