methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 115151
• Molecular Formular: C12H9FN2O3S
• Molecular Mass: 280.2748632
• Monoisotopic Mass: 280.03179138
• SMILES: c1(c(sc(n1)N)C(=O)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(=O)c1ccc(cc1)F)N
• InChI: InChI=1S/C12H9FN2O3S/c1-18-11(17)8-10(19-12(14)15-8)9(16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15)
• InChIKey: WSHFTFVGLUAMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(4-fluorobenzoyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD09743082
• PubChem SID: 162099889
• PubChem CID: 42281605

CALCULATED PROPERTIES

• Acid pKa: 15.242047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4111736
• LogD (pH = 7.4): 2.411184
• Log P: 2.4111843
• Molar Refractivity: 67.6694 cm^3
• Polarizability: 25.179054 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.102

Product Information

• Purity: 95+%