3-[3,4-bis(oxidanyl)phenyl]-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid

Systemtic Name: 3-[3,4-bis(oxidanyl)phenyl]-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid Openeye Name: 3-(3,4-dihydroxyphenyl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid CAS Name: 3-(3,4-dihydroxyphenyl)-2-[[(4-sulfamoylanilino)-sulfanylidenemethyl]amino]propanoic acid IUPAC Name: 3-(3,4-dihydroxyphenyl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid Traditional Name: 3-(3,4-dihydroxyphenyl)-2-[(4-sulfamoylphenyl)thiocarbamoylamino]propionic acid Formula: C16H17N3O6S2 MolecularWeight: 411.45268

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC(=S)NC(CC2=CC(=C(C=C2)O)O)C(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1NC(=S)NC(CC2=CC(=C(C=C2)O)O)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C16H17N3O6S2/c17-27(24,25)11-4-2-10(3-5-11)18-16(26)19-12(15(22)23)7-9-1-6-13(20)14(21)8-9/h1-6,8,12,20-21H,7H2,(H,22,23)(H2,17,24,25)(H2,18,19,26)