methyl 4-[(2-chloranyl-4-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-[(2-chloranyl-4-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[(2-chloro-4-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-chloro-4-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(2-chloro-4-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=C(C=C(C=C1)[N+](=O)[O-])Cl

Isomeric SMILES

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

InChI

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