N-(6-amino-4-methyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 12516
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1c(cc2c(c1C)nc(s2)NC(=O)C)N
• Canonical SMILES: CC(=O)Nc1sc2c(n1)c(C)cc(c2)N
• InChI: InChI=1S/C10H11N3OS/c1-5-3-7(11)4-8-9(5)13-10(15-8)12-6(2)14/h3-4H,11H2,1-2H3,(H,12,13,14)
• InChIKey: ZKRPTWWWAIQIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-4-methyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-(6-amino-4-methyl-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N-(6-Amino-4-methyl-benzothiazol-2-yl)-acetamide

Database IDs

• CAS Number: 314033-48-2
• MDL Number: MFCD00781834
• PubChem SID: 160975823
• PubChem CID: 810329

CALCULATED PROPERTIES

• Acid pKa: 10.8389635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.71842
• LogD (pH = 7.4): 1.7197584
• Log P: 1.7199275
• Molar Refractivity: 61.2066 cm^3
• Polarizability: 23.398546 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