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

• ChemBase ID: 261906
• Molecular Formular: C12H9FN2O2S
• Molecular Mass: 264.2754632
• Monoisotopic Mass: 264.03687676
• SMILES: c1(N(C(=O)C)c2ccc(cc2)F)nc(cs1)C=O
• Canonical SMILES: O=Cc1csc(n1)N(c1ccc(cc1)F)C(=O)C
• InChI: InChI=1S/C12H9FN2O2S/c1-8(17)15(11-4-2-9(13)3-5-11)12-14-10(6-16)7-18-12/h2-7H,1H3
• InChIKey: ZJFCQJCSLNUPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913022
• PubChem SID: 164317816
• PubChem CID: 45791927

CALCULATED PROPERTIES

• Acid pKa: 19.33016
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6057708
• LogD (pH = 7.4): 2.6057708
• Log P: 2.6057708
• Molar Refractivity: 64.9114 cm^3
• Polarizability: 24.267456 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%