(5R)-2-[2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]ethyliminomethyl]-3-oxidanylidene-5-phenyl-cyclohexen-1-olate

Systemtic Name: (5R)-2-[2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]ethyliminomethyl]-3-oxidanylidene-5-phenyl-cyclohexen-1-olate Openeye Name: (5R)-2-[2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]ethyliminomethyl]-3-oxo-5-phenyl-cyclohexen-1-olate CAS Name: (5R)-2-[2-[4-[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]-1-piperazinyl]ethyliminomethyl]-3-oxo-5-phenyl-1-cyclohexenolate IUPAC Name: (5R)-2-[2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]ethyliminomethyl]-3-oxo-5-phenylcyclohexen-1-olate Traditional Name: (5R)-3-keto-5-phenyl-2-[2-[4-(piperonylthiocarbamoyl)piperazino]ethyliminomethyl]cyclohexen-1-olate Formula: C28H31N4O4S- MolecularWeight: 519.63514

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCN=CC2=C(CC(CC2=O)C3=CC=CC=C3)[O-])C(=S)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCN1CCN=CC2=C(C[C@H](CC2=O)C3=CC=CC=C3)[O-])C(=S)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C28H32N4O4S/c33-24-15-22(21-4-2-1-3-5-21)16-25(34)23(24)18-29-8-9-31-10-12-32(13-11-31)28(37)30-17-20-6-7-26-27(14-20)36-19-35-26/h1-7,14,18,22,33H,8-13,15-17,19H2,(H,30,37)/p-1/t22-/m1/s1