3-[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

Systemtic Name: 3-[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid Openeye Name: 3-[3-[5-(1,3-benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]propanoylamino]benzoic acid CAS Name: 3-[[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid Traditional Name: 3-[3-(4-keto-5-piperonylidene-2-thioxo-thiazolidin-3-yl)propanoylamino]benzoic acid Formula: C21H16N2O6S2 MolecularWeight: 456.49154

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCC(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCC(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C21H16N2O6S2/c24-18(22-14-3-1-2-13(10-14)20(26)27)6-7-23-19(25)17(31-21(23)30)9-12-4-5-15-16(8-12)29-11-28-15/h1-5,8-10H,6-7,11H2,(H,22,24)(H,26,27)