3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-(6-oxidanyl-6-oxidanylidene-hexyl)sulfanyl-2-propyl-imidazole-4-carboxylic acid

Systemtic Name: 3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-(6-oxidanyl-6-oxidanylidene-hexyl)sulfanyl-2-propyl-imidazole-4-carboxylic acid Openeye Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-hydroxy-6-oxo-hexyl)sulfanyl-2-propyl-imidazole-4-carboxylic acid CAS Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(6-hydroxy-6-oxohexyl)thio]-2-propyl-4-imidazolecarboxylic acid IUPAC Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(6-hydroxy-6-oxohexyl)sulfanyl-2-propylimidazole-4-carboxylic acid Traditional Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(6-hydroxy-6-keto-hexyl)thio]-2-propyl-imidazole-4-carboxylic acid Formula: C21H25ClN2O6S MolecularWeight: 468.951

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=C(N1CC2=CC3=C(C=C2Cl)OCO3)C(=O)O)SCCCCCC(=O)O

Isomeric SMILES

CCCC1=NC(=C(N1CC2=CC3=C(C=C2Cl)OCO3)C(=O)O)SCCCCCC(=O)O

InChI

InChI=1S/C21H25ClN2O6S/c1-2-6-17-23-20(31-8-5-3-4-7-18(25)26)19(21(27)28)24(17)11-13-9-15-16(10-14(13)22)30-12-29-15/h9-10H,2-8,11-12H2,1H3,(H,25,26)(H,27,28)