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

Systemtic Name: methyl 4-[[(4-chloranyl-3-nitro-phenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[(4-chloro-3-nitro-benzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(4-chloro-3-nitrophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[(4-chloro-3-nitro-benzoyl)amino]thiocarbamoylamino]-4-keto-butyric acid methyl ester Formula: C13H13ClN4O6S MolecularWeight: 388.78352

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H13ClN4O6S/c1-24-11(20)5-4-10(19)15-13(25)17-16-12(21)7-2-3-8(14)9(6-7)18(22)23/h2-3,6H,4-5H2,1H3,(H,16,21)(H2,15,17,19,25)