ethyl 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 807469
• Molecular Formular: C13H12BrNO3S
• Molecular Mass: 342.20828
• Monoisotopic Mass: 340.97212625
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(c(cc1)Br)OC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(c(c1)OC)Br
• InChI: InChI=1S/C13H12BrNO3S/c1-3-18-13(16)10-7-19-12(15-10)8-4-5-9(14)11(6-8)17-2/h4-7H,3H2,1-2H3
• InChIKey: KPFMMDQPUBBRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-BROMO-3-METHOXY-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8140247
• LogD (pH = 7.4): 3.8140254
• Log P: 3.8140254
• Molar Refractivity: 86.8559 cm^3
• Polarizability: 30.061243 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Purity: 98%