2-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-1,3-bis(oxidanylidene)isoindole-5-carboxylate

Systemtic Name: 2-[4-cyano-3-(phenylmethylsulfanyl)-1H-pyrazol-5-yl]-1,3-bis(oxidanylidene)isoindole-5-carboxylate Openeye Name: 2-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-1,3-dioxo-isoindoline-5-carboxylate CAS Name: 2-[4-cyano-3-(phenylmethylthio)-1H-pyrazol-5-yl]-1,3-dioxo-5-isoindolecarboxylate IUPAC Name: 2-(3-benzylsulfanyl-4-cyano-1H-pyrazol-5-yl)-1,3-dioxoisoindole-5-carboxylate Traditional Name: 2-[3-(benzylthio)-4-cyano-1H-pyrazol-5-yl]-1,3-diketo-isoindoline-5-carboxylate Formula: C20H11N4O4S- MolecularWeight: 403.39074

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NNC(=C2C#N)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NNC(=C2C#N)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C20H12N4O4S/c21-9-15-16(22-23-17(15)29-10-11-4-2-1-3-5-11)24-18(25)13-7-6-12(20(27)28)8-14(13)19(24)26/h1-8H,10H2,(H,22,23)(H,27,28)/p-1