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

• ChemBase ID: 86119
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: n1c(c2ccccc2)scc1CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-2-16-12(15)8-11-9-17-13(14-11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
• InChIKey: JXKUWLHMTFDRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832796
• PubChem SID: 162073235
• PubChem CID: 2797666

CALCULATED PROPERTIES

• Acid pKa: 19.504717
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.182968
• LogD (pH = 7.4): 3.1831076
• Log P: 3.1831095
• Molar Refractivity: 76.8213 cm^3
• Polarizability: 26.504923 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true