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

• ChemBase ID: 121047
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(c(sc(n1)N)c1c(OC)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccccc1OC)N
• InChI: InChI=1S/C12H12N2O3S/c1-16-8-6-4-3-5-7(8)10-9(11(15)17-2)14-12(13)18-10/h3-6H,1-2H3,(H2,13,14)
• InChIKey: DTCQLWYSEHLDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215400
• PubChem CID: 53271282

CALCULATED PROPERTIES

• Acid pKa: 16.359455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.162775
• LogD (pH = 7.4): 2.162948
• Log P: 2.16295
• Molar Refractivity: 68.4769 cm^3
• Polarizability: 27.167227 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true