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

Systemtic Name: ethyl 4-[(5-nitro-2-oxidanyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: ethyl 4-[(2-hydroxy-5-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-hydroxy-5-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid ethyl ester IUPAC Name: ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(2-hydroxy-5-nitro-phenyl)thiocarbamoylamino]-4-keto-butyric acid ethyl ester Formula: C13H15N3O6S MolecularWeight: 341.3397

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15N3O6S/c1-2-22-12(19)6-5-11(18)15-13(23)14-9-7-8(16(20)21)3-4-10(9)17/h3-4,7,17H,2,5-6H2,1H3,(H2,14,15,18,23)