4-(4-bromophenyl)-2,5-dimethyl-1,3-thiazole

• ChemBase ID: 310932
• Molecular Formular: C11H10BrNS
• Molecular Mass: 268.1728
• Monoisotopic Mass: 266.97173233
• SMILES: c1(nc(sc1C)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc(sc1C)C
• InChI: InChI=1S/C11H10BrNS/c1-7-11(13-8(2)14-7)9-3-5-10(12)6-4-9/h3-6H,1-2H3
• InChIKey: JSTYHWXLJQUUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-2,5-dimethyl-1,3-thiazole
• IUPAC Traditional name: 4-(4-bromophenyl)-2,5-dimethyl-1,3-thiazole
• Synonyms: 4-(4-bromophenyl)-2,5-dimethyl-1,3-thiazole

Database IDs

• CAS Number: 397283-49-7
• MDL Number: MFCD01021041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2010007
• LogD (pH = 7.4): 4.2027698
• Log P: 4.2027926
• Molar Refractivity: 63.1504 cm^3
• Polarizability: 25.264671 Å^3
• Polar Surface Area: 12.89 Å^2