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

• ChemBase ID: 122019
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: c1(nc(cs1)c1cc(N)ccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1scc(n1)c1cccc(c1)N
• InChI: InChI=1S/C11H11N3OS/c1-7(15)13-11-14-10(6-16-11)8-3-2-4-9(12)5-8/h2-6H,12H2,1H3,(H,13,14,15)
• InChIKey: UTECODUDYGFNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216372
• PubChem CID: 6471763

CALCULATED PROPERTIES

• Acid pKa: 10.800466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7529459
• LogD (pH = 7.4): 1.7579187
• Log P: 1.7581487
• Molar Refractivity: 65.0673 cm^3
• Polarizability: 25.077063 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true