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

• ChemBase ID: 238934
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: c1(N(C(=O)C)c2ccc(cc2)OC)nc(cs1)C=O
• Canonical SMILES: COc1ccc(cc1)N(c1scc(n1)C=O)C(=O)C
• InChI: InChI=1S/C13H12N2O3S/c1-9(17)15(13-14-10(7-16)8-19-13)11-3-5-12(18-2)6-4-11/h3-8H,1-2H3
• InChIKey: YOJHNIJHAGHIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655190
• PubChem SID: 164294844
• PubChem CID: 3827842

CALCULATED PROPERTIES

• Acid pKa: 19.33324
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3053977
• LogD (pH = 7.4): 2.3053977
• Log P: 2.3053977
• Molar Refractivity: 71.1582 cm^3
• Polarizability: 27.058712 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 183°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%