ethyl (3S)-1-[[5-(diethylsulfamoyl)-2-sulfanylidene-1,3-benzoxazol-3-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[5-(diethylsulfamoyl)-2-sulfanylidene-1,3-benzoxazol-3-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[5-(diethylsulfamoyl)-2-thioxo-1,3-benzoxazol-3-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[5-(diethylsulfamoyl)-2-sulfanylidene-1,3-benzoxazol-3-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[5-(diethylsulfamoyl)-2-sulfanylidene-1,3-benzoxazol-3-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[5-(diethylsulfamoyl)-2-thioxo-1,3-benzoxazol-3-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H30N3O5S2+ MolecularWeight: 456.5993

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCCC(C3)C(=O)OCC

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)OC(=S)N2C[NH+]3CCC[C@@H](C3)C(=O)OCC

InChI

InChI=1S/C20H29N3O5S2/c1-4-22(5-2)30(25,26)16-9-10-18-17(12-16)23(20(29)28-18)14-21-11-7-8-15(13-21)19(24)27-6-3/h9-10,12,15H,4-8,11,13-14H2,1-3H3/p+1/t15-/m0/s1