[3-[6-[(E)-hex-4-enyl]-1,3-benzothiazol-2-yl]-3-oxidanidyl-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] but-3-enoate

Systemtic Name: [3-[6-[(E)-hex-4-enyl]-1,3-benzothiazol-2-yl]-3-oxidanidyl-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] but-3-enoate Openeye Name: [3-[6-[(E)-hex-4-enyl]-1,3-benzothiazol-2-yl]-3-oxido-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] but-3-enoate CAS Name: 3-butenoic acid [3-[6-[(E)-hex-4-enyl]-1,3-benzothiazol-2-yl]-3-oxido-1-prop-2-ynyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-[6-[(E)-hex-4-enyl]-1,3-benzothiazol-2-yl]-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] but-3-enoate Traditional Name: but-3-enoic acid [3-[6-[(E)-hex-4-enyl]-1,3-benzothiazol-2-yl]-3-oxido-1-propargyl-imidazolidin-3-ium-4-yl] ester Formula: C23H27N3O3S MolecularWeight: 425.54378

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCCCC1=CC2=C(C=C1)N=C(S2)[N+]3(CN(CC3OC(=O)CC=C)CC#C)[O-]

Isomeric SMILES

C/C=C/CCCC1=CC2=C(C=C1)N=C(S2)[N+]3(CN(CC3OC(=O)CC=C)CC#C)[O-]

InChI

InChI=1S/C23H27N3O3S/c1-4-7-8-9-11-18-12-13-19-20(15-18)30-23(24-19)26(28)17-25(14-6-3)16-21(26)29-22(27)10-5-2/h3-5,7,12-13,15,21H,2,8-11,14,16-17H2,1H3/b7-4+