ethyl 3-(1,3-thiazol-2-yl)benzoate

• ChemBase ID: 90565
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: O(C(=O)c1cc(ccc1)c1nccs1)CC
• Canonical SMILES: CCOC(=O)c1cccc(c1)c1nccs1
• InChI: InChI=1S/C12H11NO2S/c1-2-15-12(14)10-5-3-4-9(8-10)11-13-6-7-16-11/h3-8H,2H2,1H3
• InChIKey: LHYDRQQHIJUWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1,3-thiazol-2-yl)benzoate
• IUPAC Traditional name: ethyl 3-(1,3-thiazol-2-yl)benzoate
• Synonyms: ethyl 3-(1,3-thiazol-2-yl)benzoate; Ethyl 3-(1,3-thiazol-2-yl)benzoate 97%

Database IDs

• CAS Number: 886851-29-2
• MDL Number: MFCD09064945
• PubChem SID: 162077362
• PubChem CID: 24229479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0166123
• LogD (pH = 7.4): 3.0170877
• Log P: 3.0170937
• Molar Refractivity: 73.1419 cm^3
• Polarizability: 24.639475 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%