ethyl 4-(4-methylphenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 810289
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: s1c(nc(c1)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C13H13NO2S/c1-3-16-13(15)12-14-11(8-17-12)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
• InChIKey: BNQNHGYFHZMXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methylphenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(4-methylphenyl)-1,3-thiazole-2-carboxylate
• Synonyms: 2-THIAZOLECARBOXYLIC ACID, 4-(4-METHYLPHENYL)-, ETHYL ESTER

Database IDs

• CAS Number: 53101-01-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7163653
• LogD (pH = 7.4): 3.7163656
• Log P: 3.7163656
• Molar Refractivity: 67.3229 cm^3
• Polarizability: 27.101269 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%