ethyl 4-[3-(N-cyano-N'-phenyl-carbamimidoyl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate

Systemtic Name: ethyl 4-[3-(N-cyano-N'-phenyl-carbamimidoyl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate Openeye Name: ethyl 4-[3-(N-cyano-N'-phenyl-carbamimidoyl)sulfanyl-2,5-dioxo-pyrrolidin-1-yl]benzoate CAS Name: 4-[3-[[(cyanoamino)-phenyliminomethyl]thio]-2,5-dioxo-1-pyrrolidinyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-(N-cyano-N'-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate Traditional Name: 4-[3-[(N-cyano-N'-phenyl-amidino)thio]-2,5-diketo-pyrrolidino]benzoic acid ethyl ester Formula: C21H18N4O4S MolecularWeight: 422.45702

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N2C(=O)CC(C2=O)SC(=NC3=CC=CC=C3)NC#N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N2C(=O)CC(C2=O)SC(=NC3=CC=CC=C3)NC#N

InChI

InChI=1S/C21H18N4O4S/c1-2-29-20(28)14-8-10-16(11-9-14)25-18(26)12-17(19(25)27)30-21(23-13-22)24-15-6-4-3-5-7-15/h3-11,17H,2,12H2,1H3,(H,23,24)