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

• ChemBase ID: 12517
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1(cc2c(c(c1)OC)nc(s2)NC(=O)C)N
• Canonical SMILES: COc1cc(N)cc2c1nc(s2)NC(=O)C
• InChI: InChI=1S/C10H11N3O2S/c1-5(14)12-10-13-9-7(15-2)3-6(11)4-8(9)16-10/h3-4H,11H2,1-2H3,(H,12,13,14)
• InChIKey: ZGSYMYOABJYXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00781848
• PubChem SID: 160975824
• PubChem CID: 810338

CALCULATED PROPERTIES

• Acid pKa: 10.868505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0485829
• LogD (pH = 7.4): 1.0486915
• Log P: 1.0488349
• Molar Refractivity: 62.6286 cm^3
• Polarizability: 24.173935 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false