dimethyl (E)-2-[4-(3-bromophenyl)carbothioylpiperazin-1-yl]but-2-enedioate

Systemtic Name: dimethyl (E)-2-[4-(3-bromophenyl)carbothioylpiperazin-1-yl]but-2-enedioate Openeye Name: dimethyl (E)-2-[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]but-2-enedioate CAS Name: (E)-2-[4-[(3-bromophenyl)-sulfanylidenemethyl]-1-piperazinyl]-2-butenedioic acid dimethyl ester IUPAC Name: dimethyl (E)-2-[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]but-2-enedioate Traditional Name: (E)-2-[4-(3-bromothiobenzoyl)piperazino]but-2-enedioic acid dimethyl ester Formula: C17H19BrN2O4S MolecularWeight: 427.31276

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C=C(C(=O)OC)N1CCN(CC1)C(=S)C2=CC(=CC=C2)Br

Isomeric SMILES

COC(=O)/C=C(\C(=O)OC)/N1CCN(CC1)C(=S)C2=CC(=CC=C2)Br

InChI

InChI=1S/C17H19BrN2O4S/c1-23-15(21)11-14(17(22)24-2)19-6-8-20(9-7-19)16(25)12-4-3-5-13(18)10-12/h3-5,10-11H,6-9H2,1-2H3/b14-11+