ethyl 4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoate

• ChemBase ID: 117712
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: n1c(scc1C)COc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCc1scc(n1)C
• InChI: InChI=1S/C14H15NO3S/c1-3-17-14(16)11-4-6-12(7-5-11)18-8-13-15-10(2)9-19-13/h4-7,9H,3,8H2,1-2H3
• InChIKey: DEXJCBIRJAKSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoate
• IUPAC Traditional name: ethyl 4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoate
• Synonyms: ethyl 4-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoate

Database IDs

• MDL Number: MFCD16653282
• PubChem SID: 162102683
• PubChem CID: 45496688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7635818
• LogD (pH = 7.4): 2.763661
• Log P: 2.763662
• Molar Refractivity: 73.0346 cm^3
• Polarizability: 28.259804 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.496

Product Information

• Purity: 95+%