2-[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxidanylidene-1-benzofuran-6-yl]oxy]ethanoylamino]-3-methylsulfanyl-propanoic acid

Systemtic Name: 2-[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxidanylidene-1-benzofuran-6-yl]oxy]ethanoylamino]-3-methylsulfanyl-propanoic acid Openeye Name: 2-[[2-[2-(1,3-benzodioxol-5-ylmethylene)-3-oxo-benzofuran-6-yl]oxyacetyl]amino]-3-methylsulfanyl-propanoic acid CAS Name: 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-6-benzofuranyl]oxy]-1-oxoethyl]amino]-3-(methylthio)propanoic acid IUPAC Name: 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-methylsulfanylpropanoic acid Traditional Name: 2-[[2-(3-keto-2-piperonylidene-coumaran-6-yl)oxyacetyl]amino]-3-(methylthio)propionic acid Formula: C22H19NO8S MolecularWeight: 457.45316

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Descriptors Computed from Structure

Canonical SMILES:

CSCC(C(=O)O)NC(=O)COC1=CC2=C(C=C1)C(=O)C(=CC3=CC4=C(C=C3)OCO4)O2

Isomeric SMILES

CSCC(C(=O)O)NC(=O)COC1=CC2=C(C=C1)C(=O)C(=CC3=CC4=C(C=C3)OCO4)O2

InChI

InChI=1S/C22H19NO8S/c1-32-10-15(22(26)27)23-20(24)9-28-13-3-4-14-17(8-13)31-19(21(14)25)7-12-2-5-16-18(6-12)30-11-29-16/h2-8,15H,9-11H2,1H3,(H,23,24)(H,26,27)