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

• ChemBase ID: 810793
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(ccc1)Br
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C12H10BrNO2S/c1-2-16-12(15)10-7-17-11(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: DXNNRQNTJYNOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 786654-97-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.971696
• LogD (pH = 7.4): 3.9716966
• Log P: 3.9716966
• Molar Refractivity: 80.3927 cm^3
• Polarizability: 27.494474 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%