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

• ChemBase ID: 40755
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C15H17NO4S/c1-5-20-15(17)13-9(2)16-14(21-13)10-6-7-11(18-3)12(8-10)19-4/h6-8H,5H2,1-4H3
• InChIKey: OYDTZYBFGUQOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665468
• PubChem SID: 162045518
• PubChem CID: 2763628

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9655578
• LogD (pH = 7.4): 2.9655607
• Log P: 2.965561
• Molar Refractivity: 90.4439 cm^3
• Polarizability: 31.487741 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%