ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate Openeye Name: ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]piperazine-1-carboxylate CAS Name: 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[4-[(E)-2-(3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]piperazine-1-carboxylate Traditional Name: 4-[4-[(E)-2-(3-propargyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]piperazine-1-carboxylic acid ethyl ester Formula: C25H26N3O2S+ MolecularWeight: 432.55784

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)CC#C

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4S3)CC#C

InChI

InChI=1S/C25H26N3O2S/c1-3-15-28-22-7-5-6-8-23(22)31-24(28)14-11-20-9-12-21(13-10-20)26-16-18-27(19-17-26)25(29)30-4-2/h1,5-14H,4,15-19H2,2H3/q+1