(1S,5S,8aS,8bR)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-[(1R)-1-oxidanylethyl]-2-oxidanylidene-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

Systemtic Name: (1S,5S,8aS,8bR)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-[(1R)-1-oxidanylethyl]-2-oxidanylidene-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid Openeye Name: (1S,5S,8aS,8bR)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid CAS Name: (1S,5S,8aS,8bR)-5-[(1,3-benzothiazol-2-ylthio)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid IUPAC Name: (1S,5S,8aS,8bR)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid Traditional Name: (1S,5S,8aS,8bR)-5-[(1,3-benzothiazol-2-ylthio)methyl]-1-[(1R)-1-hydroxyethyl]-2-keto-5,6,7,8,8a,8b-hexahydro-1H-azet[1,2-b]isoindole-4-carboxylic acid Formula: C21H22N2O4S2 MolecularWeight: 430.54038

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C2C3CCCC(C3=C(N2C1=O)C(=O)O)CSC4=NC5=CC=CC=C5S4)O

Isomeric SMILES

C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)O)CSC4=NC5=CC=CC=C5S4)O

InChI

InChI=1S/C21H22N2O4S2/c1-10(24)15-17-12-6-4-5-11(16(12)18(20(26)27)23(17)19(15)25)9-28-21-22-13-7-2-3-8-14(13)29-21/h2-3,7-8,10-12,15,17,24H,4-6,9H2,1H3,(H,26,27)/t10-,11-,12+,15-,17-/m1/s1