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

Systemtic Name: 3-phenylpropyl 5-[(2-bromanyl-4-nitro-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(2-bromo-4-nitro-phenyl)carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[(2-bromo-4-nitroanilino)-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(2-bromo-4-nitrophenyl)carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[(2-bromo-4-nitro-phenyl)thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C21H22BrN3O5S MolecularWeight: 508.38548

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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)[N+](=O)[O-])Br

Isomeric SMILES

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

InChI

InChI=1S/C21H22BrN3O5S/c22-17-14-16(25(28)29)11-12-18(17)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)