[3-(5-bromanyl-1,3-thiazol-2-yl)-1-but-3-ynyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-(2-ethoxyphenoxy)ethanoate

Systemtic Name: [3-(5-bromanyl-1,3-thiazol-2-yl)-1-but-3-ynyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 2-(2-ethoxyphenoxy)ethanoate Openeye Name: [3-(5-bromothiazol-2-yl)-1-but-3-ynyl-3-oxido-imidazolidin-3-ium-4-yl] 2-(2-ethoxyphenoxy)acetate CAS Name: 2-(2-ethoxyphenoxy)acetic acid [3-(5-bromo-2-thiazolyl)-1-but-3-ynyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-bromo-1,3-thiazol-2-yl)-1-but-3-ynyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(2-ethoxyphenoxy)acetate Traditional Name: 2-(2-ethoxyphenoxy)acetic acid [3-(5-bromothiazol-2-yl)-1-but-3-ynyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C20H22BrN3O5S MolecularWeight: 496.37478

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1OCC(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])CCC#C

Isomeric SMILES

CCOC1=CC=CC=C1OCC(=O)OC2CN(C[N+]2(C3=NC=C(S3)Br)[O-])CCC#C

InChI

InChI=1S/C20H22BrN3O5S/c1-3-5-10-23-12-18(24(26,14-23)20-22-11-17(21)30-20)29-19(25)13-28-16-9-7-6-8-15(16)27-4-2/h1,6-9,11,18H,4-5,10,12-14H2,2H3