phenethyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-methoxy-5-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(2-methoxy-5-nitro-phenyl)thiocarbamoylamino]butyric acid phenethyl ester Formula: C20H21N3O6S MolecularWeight: 431.46224

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C20H21N3O6S/c1-28-17-8-7-15(23(26)27)13-16(17)21-20(30)22-18(24)9-10-19(25)29-12-11-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,21,22,24,30)