2-[[3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoyl]amino]ethanoic acid Openeye Name: 2-[[3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoyl]amino]acetic acid CAS Name: 2-[[3-(1H-imidazol-5-yl)-1-oxo-2-[[[(4-sulfamoylphenyl)methylamino]-sulfanylidenemethyl]amino]propyl]amino]acetic acid IUPAC Name: 2-[[3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoyl]amino]acetic acid Traditional Name: 2-[[3-(1H-imidazol-5-yl)-2-[(4-sulfamoylbenzyl)thiocarbamoylamino]propanoyl]amino]acetic acid Formula: C16H20N6O5S2 MolecularWeight: 440.4972

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(=S)NC(CC2=CN=CN2)C(=O)NCC(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1CNC(=S)NC(CC2=CN=CN2)C(=O)NCC(=O)O)S(=O)(=O)N

InChI

InChI=1S/C16H20N6O5S2/c17-29(26,27)12-3-1-10(2-4-12)6-20-16(28)22-13(5-11-7-18-9-21-11)15(25)19-8-14(23)24/h1-4,7,9,13H,5-6,8H2,(H,18,21)(H,19,25)(H,23,24)(H2,17,26,27)(H2,20,22,28)