methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxidanylidene-propan-2-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxidanylidene-propan-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-methyl-2-oxo-ethyl]sulfanylmethyl]benzoate CAS Name: 4-[[[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-1-methyl-ethyl]thio]methyl]benzoic acid methyl ester Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCCO2)SCC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC(C(=O)NC1=CC2=C(C=C1)OCCO2)SCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C20H21NO5S/c1-13(27-12-14-3-5-15(6-4-14)20(23)24-2)19(22)21-16-7-8-17-18(11-16)26-10-9-25-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)