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

Systemtic Name: phenethyl 4-[(5-nitro-2-oxidanyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[(2-hydroxy-5-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-hydroxy-5-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(2-hydroxy-5-nitro-phenyl)thiocarbamoylamino]-4-keto-butyric acid phenethyl ester Formula: C19H19N3O6S MolecularWeight: 417.43566

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCOC(=O)CCC(=O)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O

Isomeric SMILES

C1=CC=C(C=C1)CCOC(=O)CCC(=O)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O

InChI

InChI=1S/C19H19N3O6S/c23-16-7-6-14(22(26)27)12-15(16)20-19(29)21-17(24)8-9-18(25)28-11-10-13-4-2-1-3-5-13/h1-7,12,23H,8-11H2,(H2,20,21,24,29)