(phenylmethyl) 2-[1-[(3-nitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[1-[(3-nitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 2-[1-[(3-nitrobenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[1-[(3-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-[(3-nitrobenzoyl)thiocarbamoyl]piperazin-2-yl]acetic acid benzyl ester Formula: C21H20N4O6S MolecularWeight: 456.4717

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C(=O)N1)CC(=O)OCC2=CC=CC=C2)C(=S)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(C(C(=O)N1)CC(=O)OCC2=CC=CC=C2)C(=S)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O6S/c26-18(31-13-14-5-2-1-3-6-14)12-17-20(28)22-9-10-24(17)21(32)23-19(27)15-7-4-8-16(11-15)25(29)30/h1-8,11,17H,9-10,12-13H2,(H,22,28)(H,23,27,32)