2-[[1-(1,3-benzodioxol-5-ylmethyl)-5,6-dimethyl-benzimidazol-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[1-(1,3-benzodioxol-5-ylmethyl)-5,6-dimethyl-benzimidazol-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[1-(1,3-benzodioxol-5-ylmethyl)-5,6-dimethyl-benzimidazol-2-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[1-(1,3-benzodioxol-5-ylmethyl)-5,6-dimethyl-2-benzimidazolyl]thio]methyl]benzoic acid IUPAC Name: 2-[[1-(1,3-benzodioxol-5-ylmethyl)-5,6-dimethylbenzimidazol-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[(5,6-dimethyl-1-piperonyl-benzimidazol-2-yl)thio]methyl]benzoic acid Formula: C25H22N2O4S MolecularWeight: 446.51818

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)N(C(=N2)SCC3=CC=CC=C3C(=O)O)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC2=C(C=C1C)N(C(=N2)SCC3=CC=CC=C3C(=O)O)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H22N2O4S/c1-15-9-20-21(10-16(15)2)27(12-17-7-8-22-23(11-17)31-14-30-22)25(26-20)32-13-18-5-3-4-6-19(18)24(28)29/h3-11H,12-14H2,1-2H3,(H,28,29)