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

• ChemBase ID: 94511
• Molecular Formular: C12H10F2N2O2S
• Molecular Mass: 284.2818064
• Monoisotopic Mass: 284.04310501
• SMILES: s1c(c(c2c(ccc(c2)F)F)nc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1cc(F)ccc1F)N
• InChI: InChI=1S/C12H10F2N2O2S/c1-2-18-11(17)10-9(16-12(15)19-10)7-5-6(13)3-4-8(7)14/h3-5H,2H2,1H3,(H2,15,16)
• InChIKey: TYEUHQMBUOFIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06850334
• PubChem SID: 162081165
• PubChem CID: 26985194

CALCULATED PROPERTIES

• Acid pKa: 15.086214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2984896
• LogD (pH = 7.4): 3.2985656
• Log P: 3.2985666
• Molar Refractivity: 67.1951 cm^3
• Polarizability: 25.938261 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true