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

• ChemBase ID: 124949
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(c(nc(s1)N)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccc(cc1)OC)N
• InChI: InChI=1S/C13H14N2O3S/c1-3-18-12(16)11-10(15-13(14)19-11)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H2,14,15)
• InChIKey: YHJVTNQLQOBMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219302
• PubChem CID: 29922258

CALCULATED PROPERTIES

• Acid pKa: 15.134739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8553932
• LogD (pH = 7.4): 2.8554902
• Log P: 2.8554914
• Molar Refractivity: 73.2255 cm^3
• Polarizability: 28.99392 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true