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

• ChemBase ID: 311428
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: N(C(=O)c1c(c(N)ccc1)C)c1nccs1
• Canonical SMILES: O=C(c1cccc(c1C)N)Nc1nccs1
• InChI: InChI=1S/C11H11N3OS/c1-7-8(3-2-4-9(7)12)10(15)14-11-13-5-6-16-11/h2-6H,12H2,1H3,(H,13,14,15)
• InChIKey: BKVQFZRVHJIGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 402585-79-9
• MDL Number: MFCD02032189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.091685
• LogD (pH = 7.4): 2.0926533
• Log P: 2.0926688
• Molar Refractivity: 66.0148 cm^3
• Polarizability: 23.64907 Å^3
• Polar Surface Area: 68.01 Å^2