4-(2-chloro-5-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 81462
• Molecular Formular: C15H11BrClN3O2S
• Molecular Mass: 412.68874
• Monoisotopic Mass: 410.94438729
• SMILES: n1c(scc1c1cc(ccc1Cl)[N+](=O)[O-])Nc1ccccc1.Br
• Canonical SMILES: Clc1ccc(cc1c1csc(n1)Nc1ccccc1)[N+](=O)[O-].Br
• InChI: InChI=1S/C15H10ClN3O2S.BrH/c16-13-7-6-11(19(20)21)8-12(13)14-9-22-15(18-14)17-10-4-2-1-3-5-10;/h1-9H,(H,17,18);1H
• InChIKey: GCUFLDLAVFBOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-5-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(2-chloro-5-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: N2-phenyl-4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD00663613
• PubChem SID: 162068581
• PubChem CID: 2777363

CALCULATED PROPERTIES

• Acid pKa: 13.298329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.333
• LogD (pH = 7.4): 5.3333144
• Log P: 5.3333187
• Molar Refractivity: 86.1196 cm^3
• Polarizability: 33.53448 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false