ethyl 2-amino-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 94513
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: s1c(c(c2cc(ccc2)F)nc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1cccc(c1)F)N
• InChI: InChI=1S/C12H11FN2O2S/c1-2-17-11(16)10-9(15-12(14)18-10)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H2,14,15)
• InChIKey: LMUDHEPVYUBFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD08458047
• PubChem SID: 162081167
• PubChem CID: 26985198

CALCULATED PROPERTIES

• Acid pKa: 15.126863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1557686
• LogD (pH = 7.4): 3.1558633
• Log P: 3.1558647
• Molar Refractivity: 66.9787 cm^3
• Polarizability: 26.169416 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true