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

Systemtic Name: methyl 4-[(5-nitro-2-oxidanyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[(2-hydroxy-5-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-hydroxy-5-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(2-hydroxy-5-nitro-phenyl)thiocarbamoylamino]-4-keto-butyric acid methyl ester Formula: C12H13N3O6S MolecularWeight: 327.31312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H13N3O6S/c1-21-11(18)5-4-10(17)14-12(22)13-8-6-7(15(19)20)2-3-9(8)16/h2-3,6,16H,4-5H2,1H3,(H2,13,14,17,22)