4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxy-4-oxidanyl-4-oxidanylidene-butyl]benzene-1,3-dicarboxylic acid

Systemtic Name: 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxy-4-oxidanyl-4-oxidanylidene-butyl]benzene-1,3-dicarboxylic acid Openeye Name: 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxy-4-hydroxy-4-oxo-butyl]benzene-1,3-dicarboxylic acid CAS Name: 4-[1-(1,3-benzoxazol-2-ylthio)-2-carboxy-4-hydroxy-4-oxobutyl]benzene-1,3-dicarboxylic acid IUPAC Name: 4-[1-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxy-4-hydroxy-4-oxobutyl]benzene-1,3-dicarboxylic acid Traditional Name: 4-[1-(1,3-benzoxazol-2-ylthio)-2-carboxy-4-hydroxy-4-keto-butyl]isophthalic acid Formula: C20H15NO9S MolecularWeight: 445.3994

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(O2)SC(C3=C(C=C(C=C3)C(=O)O)C(=O)O)C(CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(O2)SC(C3=C(C=C(C=C3)C(=O)O)C(=O)O)C(CC(=O)O)C(=O)O

InChI

InChI=1S/C20H15NO9S/c22-15(23)8-12(19(28)29)16(31-20-21-13-3-1-2-4-14(13)30-20)10-6-5-9(17(24)25)7-11(10)18(26)27/h1-7,12,16H,8H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)