3-phenylpropyl 4-[[(2-nitrophenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[[(2-nitrophenyl)carbonylamino]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[[(2-nitrobenzoyl)amino]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[[(2-nitrophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[[(2-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[(2-nitrobenzoyl)amino]thiocarbamoylamino]butyric acid 3-phenylpropyl ester Formula: C21H22N4O6S MolecularWeight: 458.48758

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NNC(=O)C2=CC=CC=C2[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NNC(=O)C2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O6S/c26-18(12-13-19(27)31-14-6-9-15-7-2-1-3-8-15)22-21(32)24-23-20(28)16-10-4-5-11-17(16)25(29)30/h1-5,7-8,10-11H,6,9,12-14H2,(H,23,28)(H2,22,24,26,32)