2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 287056
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: O=C(c1c(C)nc(N)s1)Nc1ccccc1
• Canonical SMILES: Nc1nc(c(s1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C11H11N3OS/c1-7-9(16-11(12)13-7)10(15)14-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,13)(H,14,15)
• InChIKey: CACOMUHPQMDEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-Amino-4-methyl-N-phenylthiazole-5-carboxamide

Database IDs

• CAS Number: 21452-14-2
• PubChem SID: 180672587
• PubChem CID: 735558

CALCULATED PROPERTIES

• Acid pKa: 11.414317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.841696
• LogD (pH = 7.4): 1.8429999
• Log P: 1.843057
• Molar Refractivity: 65.3492 cm^3
• Polarizability: 23.643639 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%