2-[4-[2-(1-methylimidazol-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(1-methylimidazol-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(1-methyl-2-imidazolyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(1-methylimidazol-2-yl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C22H18N4O3S MolecularWeight: 418.46832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=CN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O

Isomeric SMILES

CN1C=CN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O

InChI

InChI=1S/C22H18N4O3S/c1-26-11-10-23-22(26)30-13-20(27)24-15-8-6-14(7-9-15)19-12-17(21(28)29)16-4-2-3-5-18(16)25-19/h2-12H,13H2,1H3,(H,24,27)(H,28,29)