4-[2-[3-[(4-ethanoylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-[2-[3-[(4-ethanoylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-[[2-[[3-[[(4-acetylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-[2-[[3-[(4-acetylphenyl)thiocarbamoylamino]phenyl]thio]butanoylamino]benzoic acid Formula: C26H25N3O4S2 MolecularWeight: 507.6244

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H25N3O4S2/c1-3-23(24(31)27-19-13-9-18(10-14-19)25(32)33)35-22-6-4-5-21(15-22)29-26(34)28-20-11-7-17(8-12-20)16(2)30/h4-15,23H,3H2,1-2H3,(H,27,31)(H,32,33)(H2,28,29,34)