2,5-bis(oxidanylidene)-1-[6-(3-pyridin-2-ylsulfanylpropanethioylamino)hexanoyloxy]pyrrolidine-3-sulfonic acid

Systemtic Name: 2,5-bis(oxidanylidene)-1-[6-(3-pyridin-2-ylsulfanylpropanethioylamino)hexanoyloxy]pyrrolidine-3-sulfonic acid Openeye Name: 2,5-dioxo-1-[6-[3-(2-pyridylsulfanyl)propanethioylamino]hexanoyloxy]pyrrolidine-3-sulfonic acid CAS Name: 2,5-dioxo-1-[1-oxo-6-[[3-(2-pyridinylthio)-1-sulfanylidenepropyl]amino]hexoxy]-3-pyrrolidinesulfonic acid IUPAC Name: 2,5-dioxo-1-[6-(3-pyridin-2-ylsulfanylpropanethioylamino)hexanoyloxy]pyrrolidine-3-sulfonic acid Traditional Name: 2,5-diketo-1-[6-[3-(2-pyridylthio)propanethioylamino]hexanoyloxy]pyrrolidine-3-sulfonic acid Formula: C18H23N3O7S3 MolecularWeight: 489.58612

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=S)CCSC2=CC=CC=N2)S(=O)(=O)O

Isomeric SMILES

C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=S)CCSC2=CC=CC=N2)S(=O)(=O)O

InChI

InChI=1S/C18H23N3O7S3/c22-16-12-13(31(25,26)27)18(24)21(16)28-17(23)7-2-1-4-9-19-14(29)8-11-30-15-6-3-5-10-20-15/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,29)(H,25,26,27)