3-phenylpropyl 5-[(4-chloranyl-2-nitro-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[(4-chloranyl-2-nitro-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(4-chloro-2-nitro-phenyl)carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[(4-chloro-2-nitroanilino)-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(4-chloro-2-nitrophenyl)carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[(4-chloro-2-nitro-phenyl)thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C21H22ClN3O5S MolecularWeight: 463.93448

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN3O5S/c22-16-11-12-17(18(14-16)25(28)29)23-21(31)24-19(26)9-4-10-20(27)30-13-5-8-15-6-2-1-3-7-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2,(H2,23,24,26,31)