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

• ChemBase ID: 120929
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(nc(sc1CCc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1CCc1ccccc1)N
• InChI: InChI=1S/C13H14N2O2S/c1-17-12(16)11-10(18-13(14)15-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,14,15)
• InChIKey: ODDRENYBEZXQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215282
• PubChem CID: 56763068

CALCULATED PROPERTIES

• Acid pKa: 17.008755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3445058
• LogD (pH = 7.4): 3.3454797
• Log P: 3.3454921
• Molar Refractivity: 71.3697 cm^3
• Polarizability: 26.819462 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true