3-(3-nitrophenyl)-5H,6H,7H-1,4$l^{5}-[1$l^{5}]pyrrolo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide

• ChemBase ID: 83113
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: [n+]12c(scc1c1cc(ccc1)[N+](=O)[O-])CCC2.[Br-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1csc2[n+]1CCC2.[Br-]
• InChI: InChI=1S/C12H11N2O2S.BrH/c15-14(16)10-4-1-3-9(7-10)11-8-17-12-5-2-6-13(11)12;/h1,3-4,7-8H,2,5-6H2;1H/q+1;/p-1
• InChIKey: DJZAJCZAOJEIEH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-5H,6H,7H-1,4$l^{5}-[1$l^{5}]pyrrolo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• IUPAC Traditional name: 3-(3-nitrophenyl)-5H,6H,7H-1,4$l^{5}-[1$l^{5}]pyrrolo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• Synonyms: 3-(3-nitrophenyl)-5H,6H,7H-pyrrolo[2,1-b][1,3]thiazol-4-ium bromide

Database IDs

• MDL Number: MFCD00831134
• PubChem SID: 162070232
• PubChem CID: 2779616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5429149
• LogD (pH = 7.4): -1.5429149
• Log P: -1.5429149
• Molar Refractivity: 76.6497 cm^3
• Polarizability: 25.806013 Å^3
• Polar Surface Area: 49.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true