ethyl 2-(4-formylphenoxy)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 122814
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: c1(sc(nc1C)Oc1ccc(C=O)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Oc1ccc(cc1)C=O
• InChI: InChI=1S/C14H13NO4S/c1-3-18-13(17)12-9(2)15-14(20-12)19-11-6-4-10(8-16)5-7-11/h4-8H,3H2,1-2H3
• InChIKey: YYSLSVRTWOTXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-formylphenoxy)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-formylphenoxy)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-(4-formylphenoxy)-4-methylthiazole-5-carboxylate

Database IDs

• PubChem SID: 162217167
• PubChem CID: 24206117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1531727
• LogD (pH = 7.4): 3.1531727
• Log P: 3.1531727
• Molar Refractivity: 74.714 cm^3
• Polarizability: 28.453781 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true