3-[[2-(2-imidazol-1-yl-1-phenyl-ethoxy)-5-oxidanylidene-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]benzoic acid

Systemtic Name: 3-[[2-(2-imidazol-1-yl-1-phenyl-ethoxy)-5-oxidanylidene-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]benzoic acid Openeye Name: 3-[[6-(2-imidazol-1-yl-1-phenyl-ethoxy)-1-oxo-tetralin-5-yl]methylsulfanyl]benzoic acid CAS Name: 3-[[2-[2-(1-imidazolyl)-1-phenylethoxy]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylthio]benzoic acid IUPAC Name: 3-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfanyl]benzoic acid Traditional Name: 3-[[6-(2-imidazol-1-yl-1-phenyl-ethoxy)-1-keto-tetralin-5-yl]methylthio]benzoic acid Formula: C29H26N2O4S MolecularWeight: 498.59274

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=CC(=C2CSC3=CC=CC(=C3)C(=O)O)OC(CN4C=CN=C4)C5=CC=CC=C5)C(=O)C1

Isomeric SMILES

C1CC2=C(C=CC(=C2CSC3=CC=CC(=C3)C(=O)O)OC(CN4C=CN=C4)C5=CC=CC=C5)C(=O)C1

InChI

InChI=1S/C29H26N2O4S/c32-26-11-5-10-23-24(26)12-13-27(25(23)18-36-22-9-4-8-21(16-22)29(33)34)35-28(17-31-15-14-30-19-31)20-6-2-1-3-7-20/h1-4,6-9,12-16,19,28H,5,10-11,17-18H2,(H,33,34)