methyl 3-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]propanoylcarbamothioylamino]benzoate

Systemtic Name: methyl 3-[3-[1,3-bis(oxidanylidene)isoindol-2-yl]propanoylcarbamothioylamino]benzoate Openeye Name: methyl 3-[3-(1,3-dioxoisoindolin-2-yl)propanoylcarbamothioylamino]benzoate CAS Name: 3-[[[[3-(1,3-dioxo-2-isoindolyl)-1-oxopropyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate Traditional Name: 3-(3-phthalimidopropanoylthiocarbamoylamino)benzoic acid methyl ester Formula: C20H17N3O5S MolecularWeight: 411.43108

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=S)NC(=O)CCN2C(=O)C3=CC=CC=C3C2=O

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=S)NC(=O)CCN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C20H17N3O5S/c1-28-19(27)12-5-4-6-13(11-12)21-20(29)22-16(24)9-10-23-17(25)14-7-2-3-8-15(14)18(23)26/h2-8,11H,9-10H2,1H3,(H2,21,22,24,29)