5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-2-oxidanyl-benzoic acid

Systemtic Name: 5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-2-oxidanyl-benzoic acid Openeye Name: 2-hydroxy-5-[2-[3-(p-tolylcarbamothioylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 2-hydroxy-5-[[2-[[3-[[(4-methylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 2-hydroxy-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 2-hydroxy-5-[2-[[3-(p-tolylthiocarbamoylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C25H25N3O4S2 MolecularWeight: 495.6137

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC(=C(C=C1)O)C(=O)O)SC2=CC=CC(=C2)NC(=S)NC3=CC=C(C=C3)C

Isomeric SMILES

CCC(C(=O)NC1=CC(=C(C=C1)O)C(=O)O)SC2=CC=CC(=C2)NC(=S)NC3=CC=C(C=C3)C

InChI

InChI=1S/C25H25N3O4S2/c1-3-22(23(30)26-18-11-12-21(29)20(14-18)24(31)32)34-19-6-4-5-17(13-19)28-25(33)27-16-9-7-15(2)8-10-16/h4-14,22,29H,3H2,1-2H3,(H,26,30)(H,31,32)(H2,27,28,33)