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

Systemtic Name: 4-chloranyl-3-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[3-(p-tolylcarbamothioylamino)phenyl]sulfanylbutanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[[3-[[(4-methylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[[3-(p-tolylthiocarbamoylamino)phenyl]thio]butanoylamino]benzoic acid Formula: C25H24ClN3O3S2 MolecularWeight: 514.05936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H24ClN3O3S2/c1-3-22(23(30)29-21-13-16(24(31)32)9-12-20(21)26)34-19-6-4-5-18(14-19)28-25(33)27-17-10-7-15(2)8-11-17/h4-14,22H,3H2,1-2H3,(H,29,30)(H,31,32)(H2,27,28,33)