3-phenylpropyl 5-[(2-nitrophenyl)carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[(2-nitrophenyl)carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(2-nitrophenyl)carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[(2-nitroanilino)-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(2-nitrophenyl)carbamothioylamino]-5-oxopentanoate Traditional Name: 5-keto-5-[(2-nitrophenyl)thiocarbamoylamino]valeric acid 3-phenylpropyl ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)NC2=CC=CC=C2[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)NC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5S/c25-19(23-21(30)22-17-11-4-5-12-18(17)24(27)28)13-6-14-20(26)29-15-7-10-16-8-2-1-3-9-16/h1-5,8-9,11-12H,6-7,10,13-15H2,(H2,22,23,25,30)