3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-2-ethyl-5-(4-methoxyphenyl)sulfanyl-imidazole-4-carboxylic acid

Systemtic Name: 3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-2-ethyl-5-(4-methoxyphenyl)sulfanyl-imidazole-4-carboxylic acid Openeye Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethyl-5-(4-methoxyphenyl)sulfanyl-imidazole-4-carboxylic acid CAS Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethyl-5-[(4-methoxyphenyl)thio]-4-imidazolecarboxylic acid IUPAC Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethyl-5-(4-methoxyphenyl)sulfanylimidazole-4-carboxylic acid Traditional Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethyl-5-[(4-methoxyphenyl)thio]imidazole-4-carboxylic acid Formula: C21H19ClN2O5S MolecularWeight: 446.90396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC(=C(N1CC2=CC3=C(C=C2Cl)OCO3)C(=O)O)SC4=CC=C(C=C4)OC

Isomeric SMILES

CCC1=NC(=C(N1CC2=CC3=C(C=C2Cl)OCO3)C(=O)O)SC4=CC=C(C=C4)OC

InChI

InChI=1S/C21H19ClN2O5S/c1-3-18-23-20(30-14-6-4-13(27-2)5-7-14)19(21(25)26)24(18)10-12-8-16-17(9-15(12)22)29-11-28-16/h4-9H,3,10-11H2,1-2H3,(H,25,26)