propan-2-yl 4-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate

Systemtic Name: propan-2-yl 4-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoylamino]benzoate Openeye Name: isopropyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]amino]benzoic acid propan-2-yl ester IUPAC Name: propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]benzoic acid isopropyl ester Formula: C17H18N2O4S MolecularWeight: 346.40082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)CSC2=CC=CC=[N+]2[O-]

Isomeric SMILES

CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)CSC2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C17H18N2O4S/c1-12(2)23-17(21)13-6-8-14(9-7-13)18-15(20)11-24-16-5-3-4-10-19(16)22/h3-10,12H,11H2,1-2H3,(H,18,20)