S-[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] 2-[1,3-bis(oxidanylidene)isoindol-2-yl]-3-phenyl-propanethioate

Systemtic Name: S-[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] 2-[1,3-bis(oxidanylidene)isoindol-2-yl]-3-phenyl-propanethioate Openeye Name: S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) 2-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanethioate CAS Name: 2-(1,3-dioxo-2-isoindolyl)-3-phenylpropanethioic acid S-[6-(2-phenoxathiinyl)-4-(phenylmethyl)-3-pyridazinyl] ester IUPAC Name: S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanethioate Traditional Name: 3-phenyl-2-phthalimido-propanethioic acid S-(4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) ester Formula: C40H27N3O4S2 MolecularWeight: 677.79008

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=CC(=NN=C2SC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)C6=CC7=C(C=C6)OC8=CC=CC=C8S7

Isomeric SMILES

C1=CC=C(C=C1)CC2=CC(=NN=C2SC(=O)C(CC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)C6=CC7=C(C=C6)OC8=CC=CC=C8S7

InChI

InChI=1S/C40H27N3O4S2/c44-38-29-15-7-8-16-30(29)39(45)43(38)32(22-26-13-5-2-6-14-26)40(46)49-37-28(21-25-11-3-1-4-12-25)23-31(41-42-37)27-19-20-34-36(24-27)48-35-18-10-9-17-33(35)47-34/h1-20,23-24,32H,21-22H2