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

Systemtic Name: 3-phenylpropyl 4-[(4-chloranyl-2-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(4-chloro-2-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(4-chloro-2-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(4-chloro-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(4-chloro-2-nitro-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C20H20ClN3O5S MolecularWeight: 449.9079

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20ClN3O5S/c21-15-8-9-16(17(13-15)24(27)28)22-20(30)23-18(25)10-11-19(26)29-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H2,22,23,25,30)