3-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-ethanoyl]amino]benzoic acid

Systemtic Name: 3-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-ethanoyl]amino]benzoic acid Openeye Name: 3-[[2-phenyl-2-[3-(p-tolylcarbamothioylamino)phenyl]sulfanyl-acetyl]amino]benzoic acid CAS Name: 3-[[2-[[3-[[(4-methylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxo-2-phenylethyl]amino]benzoic acid IUPAC Name: 3-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid Traditional Name: 3-[[2-phenyl-2-[[3-(p-tolylthiocarbamoylamino)phenyl]thio]acetyl]amino]benzoic acid Formula: C29H25N3O3S2 MolecularWeight: 527.6571

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=S)NC2=CC(=CC=C2)SC(C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)NC(=S)NC2=CC(=CC=C2)SC(C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C29H25N3O3S2/c1-19-13-15-22(16-14-19)31-29(36)32-24-11-6-12-25(18-24)37-26(20-7-3-2-4-8-20)27(33)30-23-10-5-9-21(17-23)28(34)35/h2-18,26H,1H3,(H,30,33)(H,34,35)(H2,31,32,36)