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

• ChemBase ID: 288138
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: CCOC(=O)c1nc(cs1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-2-15-12(14)11-13-10(8-16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: GWFISTWSEPVSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-phenyl-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-phenyl-1,3-thiazole-2-carboxylate
• Synonyms: Ethyl 4-phenylthiazole-2-carboxylate; 4-PHENYL-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 31877-30-2
• MDL Number: MFCD06738751
• PubChem SID: 180673669
• PubChem CID: 24730326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.202944
• LogD (pH = 7.4): 3.202944
• Log P: 3.202944
• Molar Refractivity: 62.2817 cm^3
• Polarizability: 25.338093 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%