(phenylmethyl) 2-[1-[(3-bromanyl-4-methoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[1-[(3-bromanyl-4-methoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 2-[1-[(3-bromo-4-methoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-methoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid benzyl ester Formula: C22H22BrN3O5S MolecularWeight: 520.39618

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3)Br

InChI

InChI=1S/C22H22BrN3O5S/c1-30-18-8-7-15(11-16(18)23)20(28)25-22(32)26-10-9-24-21(29)17(26)12-19(27)31-13-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12-13H2,1H3,(H,24,29)(H,25,28,32)