N-[2-(2-amino-1,3-thiazol-4-yl)-4,5-dimethylphenyl]acetamide

• ChemBase ID: 250004
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: c1(nc(sc1)N)c1c(NC(=O)C)cc(c(c1)C)C
• Canonical SMILES: CC(=O)Nc1cc(C)c(cc1c1csc(n1)N)C
• InChI: InChI=1S/C13H15N3OS/c1-7-4-10(12-6-18-13(14)16-12)11(5-8(7)2)15-9(3)17/h4-6H,1-3H3,(H2,14,16)(H,15,17)
• InChIKey: IJPWXOAGEMOAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)-4,5-dimethylphenyl]acetamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)-4,5-dimethylphenyl]acetamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)-4,5-dimethylphenyl]acetamide

Database IDs

• MDL Number: MFCD07339033
• PubChem SID: 164305914
• PubChem CID: 4962858

CALCULATED PROPERTIES

• Acid pKa: 13.465547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.771343
• LogD (pH = 7.4): 2.7848165
• Log P: 2.7849915
• Molar Refractivity: 75.1497 cm^3
• Polarizability: 28.58578 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 183°C
• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%