3-amino-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 257651
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(NC(=O)c2cc(c(cc2)OC)N)nc(cs1)C
• Canonical SMILES: COc1ccc(cc1N)C(=O)Nc1scc(n1)C
• InChI: InChI=1S/C12H13N3O2S/c1-7-6-18-12(14-7)15-11(16)8-3-4-10(17-2)9(13)5-8/h3-6H,13H2,1-2H3,(H,14,15,16)
• InChIKey: OQYSKLRYCOSJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-amino-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-amino-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide

Database IDs

• MDL Number: MFCD09814110
• PubChem SID: 164313561
• PubChem CID: 20121610

CALCULATED PROPERTIES

• Acid pKa: 9.756842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.551695
• LogD (pH = 7.4): 1.5511205
• Log P: 1.5529463
• Molar Refractivity: 72.0283 cm^3
• Polarizability: 26.1841 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%