[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester Formula: C21H16N2O5S MolecularWeight: 408.42714

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

InChI

InChI=1S/C21H16N2O5S/c24-19(23-14-8-9-17-18(11-14)28-13-27-17)12-26-21(25)16-7-4-10-22-20(16)29-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,23,24)