[(2E)-2-[(1-methyl-5-nitro-imidazol-2-yl)methylidene]-1-oxidanylidene-3H-inden-5-yl] 4-methylbenzenesulfonate

Systemtic Name: [(2E)-2-[(1-methyl-5-nitro-imidazol-2-yl)methylidene]-1-oxidanylidene-3H-inden-5-yl] 4-methylbenzenesulfonate Openeye Name: [(2E)-2-[(1-methyl-5-nitro-imidazol-2-yl)methylene]-1-oxo-indan-5-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2E)-2-[(1-methyl-5-nitro-2-imidazolyl)methylidene]-1-oxo-3H-inden-5-yl] ester IUPAC Name: [(2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2E)-1-keto-2-[(1-methyl-5-nitro-imidazol-2-yl)methylene]indan-5-yl] ester Formula: C21H17N3O6S MolecularWeight: 439.44118

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=NC=C(N4C)[N+](=O)[O-])C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)C(=O)/C(=C/C4=NC=C(N4C)[N+](=O)[O-])/C3

InChI

InChI=1S/C21H17N3O6S/c1-13-3-6-17(7-4-13)31(28,29)30-16-5-8-18-14(10-16)9-15(21(18)25)11-19-22-12-20(23(19)2)24(26)27/h3-8,10-12H,9H2,1-2H3/b15-11+