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

• ChemBase ID: 124075
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: N(c1nccs1)C(=O)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)C(=O)Nc1nccs1
• InChI: InChI=1S/C11H11N3O2S/c1-16-9-3-2-7(6-8(9)12)10(15)14-11-13-4-5-17-11/h2-6H,12H2,1H3,(H,13,14,15)
• InChIKey: HQEKXZRVGLVJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218428
• PubChem CID: 16778112

CALCULATED PROPERTIES

• Acid pKa: 9.712342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4205177
• LogD (pH = 7.4): 1.419558
• Log P: 1.4215761
• Molar Refractivity: 67.4368 cm^3
• Polarizability: 24.434572 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true