2-(4-cyano-5-ethylsulfanyl-2-phenyl-pyrazol-3-yl)-1,3-bis(oxidanylidene)isoindole-5-carboxylate

Systemtic Name: 2-(4-cyano-5-ethylsulfanyl-2-phenyl-pyrazol-3-yl)-1,3-bis(oxidanylidene)isoindole-5-carboxylate Openeye Name: 2-(4-cyano-5-ethylsulfanyl-2-phenyl-pyrazol-3-yl)-1,3-dioxo-isoindoline-5-carboxylate CAS Name: 2-[4-cyano-5-(ethylthio)-2-phenyl-3-pyrazolyl]-1,3-dioxo-5-isoindolecarboxylate IUPAC Name: 2-(4-cyano-5-ethylsulfanyl-2-phenylpyrazol-3-yl)-1,3-dioxoisoindole-5-carboxylate Traditional Name: 2-[4-cyano-5-(ethylthio)-2-phenyl-pyrazol-3-yl]-1,3-diketo-isoindoline-5-carboxylate Formula: C21H13N4O4S- MolecularWeight: 417.41732

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NN(C(=C1C#N)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)[O-])C4=CC=CC=C4

Isomeric SMILES

CCSC1=NN(C(=C1C#N)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)[O-])C4=CC=CC=C4

InChI

InChI=1S/C21H14N4O4S/c1-2-30-17-16(11-22)18(25(23-17)13-6-4-3-5-7-13)24-19(26)14-9-8-12(21(28)29)10-15(14)20(24)27/h3-10H,2H2,1H3,(H,28,29)/p-1