(4-nitrophenyl) 5-oxidanylidene-6-(1,4,5-trimethylimidazol-2-yl)sulfanyl-hexanoate

Systemtic Name: (4-nitrophenyl) 5-oxidanylidene-6-(1,4,5-trimethylimidazol-2-yl)sulfanyl-hexanoate Openeye Name: (4-nitrophenyl) 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanyl-hexanoate CAS Name: 5-oxo-6-[(1,4,5-trimethyl-2-imidazolyl)thio]hexanoic acid (4-nitrophenyl) ester IUPAC Name: (4-nitrophenyl) 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate Traditional Name: 5-keto-6-[(1,4,5-trimethylimidazol-2-yl)thio]hexanoic acid (4-nitrophenyl) ester Formula: C18H21N3O5S MolecularWeight: 391.44144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C(=N1)SCC(=O)CCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C)C

Isomeric SMILES

CC1=C(N(C(=N1)SCC(=O)CCCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])C)C

InChI

InChI=1S/C18H21N3O5S/c1-12-13(2)20(3)18(19-12)27-11-15(22)5-4-6-17(23)26-16-9-7-14(8-10-16)21(24)25/h7-10H,4-6,11H2,1-3H3