[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] 2-(3-methylphenyl)ethanoate

Systemtic Name: [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxidanidyl-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] 2-(3-methylphenyl)ethanoate Openeye Name: [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] 2-(m-tolyl)acetate CAS Name: 2-(3-methylphenyl)acetic acid [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 2-(3-methylphenyl)acetate Traditional Name: 2-(m-tolyl)acetic acid [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-oxido-1-propargyl-imidazolidin-3-ium-4-yl] ester Formula: C20H22N4O3S MolecularWeight: 398.47868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CC(=O)OC2CN(C[N+]2(C3=NN=C(S3)C4CC4)[O-])CC#C

Isomeric SMILES

CC1=CC(=CC=C1)CC(=O)OC2CN(C[N+]2(C3=NN=C(S3)C4CC4)[O-])CC#C

InChI

InChI=1S/C20H22N4O3S/c1-3-9-23-12-17(27-18(25)11-15-6-4-5-14(2)10-15)24(26,13-23)20-22-21-19(28-20)16-7-8-16/h1,4-6,10,16-17H,7-9,11-13H2,2H3