4-(4-bromo-3-nitrophenyl)-2-methyl-1,3-thiazole hydrobromide

• ChemBase ID: 80777
• Molecular Formular: C10H8Br2N2O2S
• Molecular Mass: 380.05572
• Monoisotopic Mass: 377.86732251
• SMILES: [N+](=O)(c1c(ccc(c1)c1csc(n1)C)Br)[O-].Br
• Canonical SMILES: Cc1scc(n1)c1ccc(c(c1)[N+](=O)[O-])Br.Br
• InChI: InChI=1S/C10H7BrN2O2S.BrH/c1-6-12-9(5-16-6)7-2-3-8(11)10(4-7)13(14)15;/h2-5H,1H3;1H
• InChIKey: BZCACJNXYAKJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-3-nitrophenyl)-2-methyl-1,3-thiazole hydrobromide
• IUPAC Traditional name: 4-(4-bromo-3-nitrophenyl)-2-methyl-1,3-thiazole hydrobromide
• Synonyms: 4-(4-bromo-3-nitrophenyl)-2-methyl-1,3-thiazole hydrobromide

Database IDs

• MDL Number: MFCD01566036
• PubChem SID: 162067897
• PubChem CID: 2776589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4964538
• LogD (pH = 7.4): 3.49691
• Log P: 3.4969158
• Molar Refractivity: 65.4188 cm^3
• Polarizability: 25.54247 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true