2-bromo-4-(4-ethylphenyl)-1,3-thiazole

• ChemBase ID: 807443
• Molecular Formular: C11H10BrNS
• Molecular Mass: 268.1728
• Monoisotopic Mass: 266.97173233
• SMILES: s1c(nc(c1)c1ccc(cc1)CC)Br
• Canonical SMILES: CCc1ccc(cc1)c1csc(n1)Br
• InChI: InChI=1S/C11H10BrNS/c1-2-8-3-5-9(6-4-8)10-7-14-11(12)13-10/h3-7H,2H2,1H3
• InChIKey: DPVUSBDBEOXCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(4-ethylphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(4-ethylphenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(4-ETHYL-PHENYL)-THIAZOLE

Database IDs

• CAS Number: 99983-39-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6871705
• LogD (pH = 7.4): 4.6871715
• Log P: 4.6871715
• Molar Refractivity: 63.2976 cm^3
• Polarizability: 25.443499 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%