2-(4-aminophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 277434
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(nc(cs1)C)NC(=O)Cc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1scc(n1)C)Cc1ccc(cc1)N
• InChI: InChI=1S/C12H13N3OS/c1-8-7-17-12(14-8)15-11(16)6-9-2-4-10(13)5-3-9/h2-5,7H,6,13H2,1H3,(H,14,15,16)
• InChIKey: HCEPPQCQXHYLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-(4-aminophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-(4-aminophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD09810346
• PubChem SID: 164333344
• PubChem CID: 20121422

CALCULATED PROPERTIES

• Acid pKa: 10.7324295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6758089
• LogD (pH = 7.4): 1.6903994
• Log P: 1.690783
• Molar Refractivity: 69.6165 cm^3
• Polarizability: 25.49833 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%