(4E)-1-[4-(2-octylsulfanylethoxymethylamino)phenyl]-4-(oxidanylmethylidene)pyrazolidine-3,5-dione

Systemtic Name: (4E)-1-[4-(2-octylsulfanylethoxymethylamino)phenyl]-4-(oxidanylmethylidene)pyrazolidine-3,5-dione Openeye Name: (4E)-4-(hydroxymethylene)-1-[4-(2-octylsulfanylethoxymethylamino)phenyl]pyrazolidine-3,5-dione CAS Name: (4E)-4-(hydroxymethylidene)-1-[4-[2-(octylthio)ethoxymethylamino]phenyl]pyrazolidine-3,5-dione IUPAC Name: (4E)-4-(hydroxymethylidene)-1-[4-(2-octylsulfanylethoxymethylamino)phenyl]pyrazolidine-3,5-dione Traditional Name: (4E)-4-(hydroxymethylene)-1-[4-[2-(octylthio)ethoxymethylamino]phenyl]pyrazolidine-3,5-quinone Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSCCOCNC1=CC=C(C=C1)N2C(=O)C(=CO)C(=O)N2

Isomeric SMILES

CCCCCCCCSCCOCNC1=CC=C(C=C1)N2C(=O)/C(=C/O)/C(=O)N2

InChI

InChI=1S/C21H31N3O4S/c1-2-3-4-5-6-7-13-29-14-12-28-16-22-17-8-10-18(11-9-17)24-21(27)19(15-25)20(26)23-24/h8-11,15,22,25H,2-7,12-14,16H2,1H3,(H,23,26)/b19-15+