6-[3-methyl-2-(phenylmethoxycarbonylamino)-5-sulfanylidene-1,2,4-oxadiazol-2-ium-2-yl]hexanoic acid

Systemtic Name: 6-[3-methyl-2-(phenylmethoxycarbonylamino)-5-sulfanylidene-1,2,4-oxadiazol-2-ium-2-yl]hexanoic acid Openeye Name: 6-[2-(benzyloxycarbonylamino)-3-methyl-5-thioxo-1,2,4-oxadiazol-2-ium-2-yl]hexanoic acid CAS Name: 6-[3-methyl-2-(phenylmethoxycarbonylamino)-5-sulfanylidene-1,2,4-oxadiazol-2-ium-2-yl]hexanoic acid IUPAC Name: 6-[3-methyl-2-(phenylmethoxycarbonylamino)-5-sulfanylidene-1,2,4-oxadiazol-2-ium-2-yl]hexanoic acid Traditional Name: 6-[2-(benzyloxycarbonylamino)-3-methyl-5-thioxo-1,2,4-oxadiazol-2-ium-2-yl]hexanoic acid Formula: C17H22N3O5S+ MolecularWeight: 380.43868

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=S)O[N+]1(CCCCCC(=O)O)NC(=O)OCC2=CC=CC=C2

Isomeric SMILES

CC1=NC(=S)O[N+]1(CCCCCC(=O)O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C17H21N3O5S/c1-13-18-17(26)25-20(13,11-7-3-6-10-15(21)22)19-16(23)24-12-14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H-,19,21,22,23)/p+1