4-[[2-butyl-5-(3-oxidanyl-3-oxidanylidene-2-sulfanyl-propyl)imidazol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[2-butyl-5-(3-oxidanyl-3-oxidanylidene-2-sulfanyl-propyl)imidazol-1-yl]methyl]benzoic acid Openeye Name: 4-[[2-butyl-5-(3-hydroxy-3-oxo-2-sulfanyl-propyl)imidazol-1-yl]methyl]benzoic acid CAS Name: 4-[[2-butyl-5-(3-hydroxy-2-mercapto-3-oxopropyl)-1-imidazolyl]methyl]benzoic acid IUPAC Name: 4-[[2-butyl-5-(3-hydroxy-3-oxo-2-sulfanylpropyl)imidazol-1-yl]methyl]benzoic acid Traditional Name: 4-[[2-butyl-5-(3-hydroxy-3-keto-2-mercapto-propyl)imidazol-1-yl]methyl]benzoic acid Formula: C18H22N2O4S MolecularWeight: 362.44328

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CC(C(=O)O)S

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CC(C(=O)O)S

InChI

InChI=1S/C18H22N2O4S/c1-2-3-4-16-19-10-14(9-15(25)18(23)24)20(16)11-12-5-7-13(8-6-12)17(21)22/h5-8,10,15,25H,2-4,9,11H2,1H3,(H,21,22)(H,23,24)