N-(4-formyl-1,3-thiazol-2-yl)-N-phenylacetamide

• ChemBase ID: 234612
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1(N(C(=O)C)c2ccccc2)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1ccccc1)C(=O)C
• InChI: InChI=1S/C12H10N2O2S/c1-9(16)14(11-5-3-2-4-6-11)12-13-10(7-15)8-17-12/h2-8H,1H3
• InChIKey: UPSVWABECCOHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-formyl-1,3-thiazol-2-yl)-N-phenylacetamide
• IUPAC Traditional name: N-(4-formyl-1,3-thiazol-2-yl)-N-phenylacetamide
• Synonyms: N-(4-formyl-1,3-thiazol-2-yl)-N-phenylacetamide

Database IDs

• CAS Number: 91973-74-9
• MDL Number: MFCD03785500
• PubChem SID: 164290522
• PubChem CID: 848604

CALCULATED PROPERTIES

• Acid pKa: 19.326267
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.463069
• LogD (pH = 7.4): 2.463069
• Log P: 2.463069
• Molar Refractivity: 64.695 cm^3
• Polarizability: 24.51466 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%