methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate

• ChemBase ID: 122564
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(scc1CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-15-11(14)7-10-8-16-12(13-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: UHGHQMPJPZDYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
• Synonyms: methyl 2-(2-phenylthiazol-4-yl)acetate

Database IDs

• PubChem SID: 162216917
• PubChem CID: 10489826

CALCULATED PROPERTIES

• Acid pKa: 19.504915
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.82616
• LogD (pH = 7.4): 2.8262997
• Log P: 2.8263016
• Molar Refractivity: 72.0727 cm^3
• Polarizability: 24.665033 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true