3-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-oxidanyl-4-oxidanylidene-butan-2-yl]hexane-1,1,6,6-tetracarboxylic acid

Systemtic Name: 3-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-oxidanyl-4-oxidanylidene-butan-2-yl]hexane-1,1,6,6-tetracarboxylic acid Openeye Name: 3-[1-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-hydroxy-3-oxo-propyl]hexane-1,1,6,6-tetracarboxylic acid CAS Name: 3-[1-(1,3-benzothiazol-2-ylthio)-4-hydroxy-4-oxobutan-2-yl]hexane-1,1,6,6-tetracarboxylic acid IUPAC Name: 3-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-4-oxobutan-2-yl]hexane-1,1,6,6-tetracarboxylic acid Traditional Name: 3-[1-[(1,3-benzothiazol-2-ylthio)methyl]-3-hydroxy-3-keto-propyl]hexane-1,1,6,6-tetracarboxylic acid Formula: C21H23NO10S2 MolecularWeight: 513.53802

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)O)C(CCC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)O)C(CCC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O

InChI

InChI=1S/C21H23NO10S2/c23-16(24)8-11(9-33-21-22-14-3-1-2-4-15(14)34-21)10(7-13(19(29)30)20(31)32)5-6-12(17(25)26)18(27)28/h1-4,10-13H,5-9H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)