3-phenylpropyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-methoxy-5-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(2-methoxy-5-nitro-phenyl)thiocarbamoylamino]butyric acid 3-phenylpropyl ester Formula: C21H23N3O6S MolecularWeight: 445.48882

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C21H23N3O6S/c1-29-18-10-9-16(24(27)28)14-17(18)22-21(31)23-19(25)11-12-20(26)30-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H2,22,23,25,31)