[2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanoate

Systemtic Name: [2-[(4-nitrophenyl)amino]-2-oxidanylidene-ethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanoate Openeye Name: [2-(4-nitroanilino)-2-oxo-ethyl] 2-[(5-allyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate CAS Name: 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetic acid [2-(4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-nitroanilino)-2-oxoethyl] 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate Traditional Name: 2-[(5-allyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]acetic acid [2-keto-2-(4-nitroanilino)ethyl] ester Formula: C22H18N6O5S MolecularWeight: 478.48052

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)OCC(=O)NC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C=CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)OCC(=O)NC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H18N6O5S/c1-2-11-27-17-6-4-3-5-16(17)20-21(27)24-22(26-25-20)34-13-19(30)33-12-18(29)23-14-7-9-15(10-8-14)28(31)32/h2-10H,1,11-13H2,(H,23,29)