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

Systemtic Name: 3-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-imidazole-4-carboxylic acid Openeye Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-imidazole-4-carboxylic acid CAS Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylthio]-2-methyl-4-imidazolecarboxylic acid IUPAC Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-methylimidazole-4-carboxylic acid Traditional Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-5-(p-anisylthio)imidazole-4-carboxylic acid Formula: C21H19ClN2O5S MolecularWeight: 446.90396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(N1CC2=CC3=C(C=C2Cl)OCO3)C(=O)O)SCC4=CC=C(C=C4)OC

Isomeric SMILES

CC1=NC(=C(N1CC2=CC3=C(C=C2Cl)OCO3)C(=O)O)SCC4=CC=C(C=C4)OC

InChI

InChI=1S/C21H19ClN2O5S/c1-12-23-20(30-10-13-3-5-15(27-2)6-4-13)19(21(25)26)24(12)9-14-7-17-18(8-16(14)22)29-11-28-17/h3-8H,9-11H2,1-2H3,(H,25,26)