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

Systemtic Name: 3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-(4-oxidanyl-4-oxidanylidene-butyl)sulfanyl-2-propyl-imidazole-4-carboxylic acid Openeye Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-hydroxy-4-oxo-butyl)sulfanyl-2-propyl-imidazole-4-carboxylic acid CAS Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-hydroxy-4-oxobutyl)thio]-2-propyl-4-imidazolecarboxylic acid IUPAC Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-(4-hydroxy-4-oxobutyl)sulfanyl-2-propylimidazole-4-carboxylic acid Traditional Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-hydroxy-4-keto-butyl)thio]-2-propyl-imidazole-4-carboxylic acid Formula: C19H21ClN2O6S MolecularWeight: 440.89784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21ClN2O6S/c1-2-4-15-21-18(29-6-3-5-16(23)24)17(19(25)26)22(15)9-11-7-13-14(8-12(11)20)28-10-27-13/h7-8H,2-6,9-10H2,1H3,(H,23,24)(H,25,26)