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

Systemtic Name: 2-[4-cyano-2-phenyl-5-(phenylmethylsulfanyl)pyrazol-3-yl]-1,3-bis(oxidanylidene)isoindole-5-carboxylate Openeye Name: 2-(5-benzylsulfanyl-4-cyano-2-phenyl-pyrazol-3-yl)-1,3-dioxo-isoindoline-5-carboxylate CAS Name: 2-[4-cyano-2-phenyl-5-(phenylmethylthio)-3-pyrazolyl]-1,3-dioxo-5-isoindolecarboxylate IUPAC Name: 2-(5-benzylsulfanyl-4-cyano-2-phenylpyrazol-3-yl)-1,3-dioxoisoindole-5-carboxylate Traditional Name: 2-[5-(benzylthio)-4-cyano-2-phenyl-pyrazol-3-yl]-1,3-diketo-isoindoline-5-carboxylate Formula: C26H15N4O4S- MolecularWeight: 479.4867

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NN(C(=C2C#N)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)[O-])C5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NN(C(=C2C#N)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C26H16N4O4S/c27-14-21-22(35-15-16-7-3-1-4-8-16)28-30(18-9-5-2-6-10-18)23(21)29-24(31)19-12-11-17(26(33)34)13-20(19)25(29)32/h1-13H,15H2,(H,33,34)/p-1