2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid

Systemtic Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid Openeye Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid CAS Name: 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]thio]-3-(4-fluorophenyl)-4-imidazolecarboxylic acid IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid Traditional Name: 3-(4-fluorophenyl)-2-[[2-keto-2-(piperonylamino)ethyl]thio]imidazole-4-carboxylic acid Formula: C20H16FN3O5S MolecularWeight: 429.421543

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC=C(N3C4=CC=C(C=C4)F)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC=C(N3C4=CC=C(C=C4)F)C(=O)O

InChI

InChI=1S/C20H16FN3O5S/c21-13-2-4-14(5-3-13)24-15(19(26)27)9-23-20(24)30-10-18(25)22-8-12-1-6-16-17(7-12)29-11-28-16/h1-7,9H,8,10-11H2,(H,22,25)(H,26,27)