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

• ChemBase ID: 261909
• Molecular Formular: C12H9ClN2O2S
• Molecular Mass: 280.73006
• Monoisotopic Mass: 280.00732622
• SMILES: c1(N(C(=O)C)c2ccc(cc2)Cl)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1ccc(cc1)Cl)C(=O)C
• InChI: InChI=1S/C12H9ClN2O2S/c1-8(17)15(11-4-2-9(13)3-5-11)12-14-10(6-16)7-18-12/h2-7H,1H3
• InChIKey: JGIDYFPIKZAFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913024
• PubChem SID: 164317819
• PubChem CID: 14711358

CALCULATED PROPERTIES

• Acid pKa: 19.326403
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0671136
• LogD (pH = 7.4): 3.0671136
• Log P: 3.0671136
• Molar Refractivity: 69.4998 cm^3
• Polarizability: 26.437014 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.027

Product Information

• Purity: 95%