ethyl 5-phenyl-1,3-thiazole-2-carboxylate

• ChemBase ID: 290083
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: O=C(c1ncc(c2ccccc2)s1)OCC
• Canonical SMILES: CCOC(=O)c1ncc(s1)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-2-15-12(14)11-13-8-10(16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: FWBZHFHLKWUNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-1,3-thiazole-2-carboxylate
• Synonyms: Ethyl 5-phenylthiazole-2-carboxylate

Database IDs

• CAS Number: 58333-72-5
• PubChem SID: 180675614
• PubChem CID: 12830686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8137994
• LogD (pH = 7.4): 2.8137999
• Log P: 2.8137999
• Molar Refractivity: 62.4378 cm^3
• Polarizability: 25.346676 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%