N-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 143733
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: CC(=O)Nc1c(nc(s1)N)c1ccccc1
• Canonical SMILES: CC(=O)Nc1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C11H11N3OS/c1-7(15)13-10-9(14-11(12)16-10)8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,14)(H,13,15)
• InChIKey: VRJGYNDGJHUPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(2-Amino-4-phenyl-1,3-thiazol-5-yl)acetamide; N-(2-amino-4-phenyl-1,3-thiazol-5-yl)acetamide

Database IDs

• CAS Number: 54167-89-4
• MDL Number: MFCD00625468
• PubChem SID: 162237950
• PubChem CID: 904070

CALCULATED PROPERTIES

• Acid pKa: 10.764044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9217334
• LogD (pH = 7.4): 1.9239358
• Log P: 1.9241446
• Molar Refractivity: 64.2272 cm^3
• Polarizability: 25.067116 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H11N3OS

DETAILS

Sigma Aldrich - CBR00081

Other Notes
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Legal Information
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