(phenylmethyl) 2-[1-[(5-bromanyl-2-hexoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[1-[(5-bromanyl-2-hexoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 2-[1-[(5-bromo-2-hexoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(5-bromo-2-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[1-[(5-bromo-2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(5-bromo-2-hexoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid benzyl ester Formula: C27H32BrN3O5S MolecularWeight: 590.52908

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H32BrN3O5S/c1-2-3-4-8-15-35-23-12-11-20(28)16-21(23)25(33)30-27(37)31-14-13-29-26(34)22(31)17-24(32)36-18-19-9-6-5-7-10-19/h5-7,9-12,16,22H,2-4,8,13-15,17-18H2,1H3,(H,29,34)(H,30,33,37)