methyl 4-phenyl-1,3-thiazole-2-carboxylate

• ChemBase ID: 293510
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: COC(=O)c1nc(cs1)c1ccccc1
• Canonical SMILES: COC(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C11H9NO2S/c1-14-11(13)10-12-9(7-15-10)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: SUKMHNVAJGQKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-phenyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: methyl 4-phenyl-1,3-thiazole-2-carboxylate
• Synonyms: Methyl 4-phenylthiazole-2-carboxylate

Database IDs

• CAS Number: 79247-92-0
• PubChem SID: 180679041
• PubChem CID: 13723254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.846136
• LogD (pH = 7.4): 2.846136
• Log P: 2.846136
• Molar Refractivity: 57.5331 cm^3
• Polarizability: 23.496294 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%