methyl 4-[(4-chloranyl-3-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-[(4-chloranyl-3-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[(4-chloro-3-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(4-chloro-3-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(4-chloro-3-nitro-phenyl)thiocarbamoylamino]-4-keto-butyric acid methyl ester Formula: C12H12ClN3O5S MolecularWeight: 345.75878

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(=O)NC(=S)NC1=CC(=C(C=C1)Cl)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CCC(=O)NC(=S)NC1=CC(=C(C=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C12H12ClN3O5S/c1-21-11(18)5-4-10(17)15-12(22)14-7-2-3-8(13)9(6-7)16(19)20/h2-3,6H,4-5H2,1H3,(H2,14,15,17,22)