3-[(4-nitrophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazol-3-ium bromide

Systemtic Name: 3-[(4-nitrophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazol-3-ium bromide Openeye Name: 3-[(4-nitrophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydrothiazol-3-ium bromide CAS Name: 3-[(4-nitrophenyl)methyl]-2-[(4-nitrophenyl)methylthio]-4,5-dihydrothiazol-3-ium bromide IUPAC Name: 3-[(4-nitrophenyl)methyl]-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazol-3-ium bromide Traditional Name: 3-(4-nitrobenzyl)-2-[(4-nitrobenzyl)thio]-2-thiazolin-3-ium bromide Formula: C17H16BrN3O4S2 MolecularWeight: 470.36064

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC(=[N+]1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1CSC(=[N+]1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C17H16N3O4S2.BrH/c21-19(22)15-5-1-13(2-6-15)11-18-9-10-25-17(18)26-12-14-3-7-16(8-4-14)20(23)24;/h1-8H,9-12H2;1H/q+1;/p-1