ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 36275
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(sc(n1)C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1c1ccccc1)C
• InChI: InChI=1S/C13H13NO2S/c1-3-16-13(15)11-12(17-9(2)14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: HSFRCOFVLZREFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD12027565
• PubChem SID: 160999582
• PubChem CID: 14740201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9451597
• LogD (pH = 7.4): 2.94517
• Log P: 2.94517
• Molar Refractivity: 67.0293 cm^3
• Polarizability: 27.099958 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false