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

Systemtic Name: 3-[2-[3-[(4-ethanoylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid Openeye Name: 3-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-4-methyl-benzoic acid CAS Name: 3-[[2-[[3-[[(4-acetylanilino)-sulfanylidenemethyl]amino]phenyl]thio]-1-oxobutyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid Traditional Name: 3-[2-[[3-[(4-acetylphenyl)thiocarbamoylamino]phenyl]thio]butanoylamino]-4-methyl-benzoic acid Formula: C27H27N3O4S2 MolecularWeight: 521.65098

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H27N3O4S2/c1-4-24(25(32)30-23-14-19(26(33)34)9-8-16(23)2)36-22-7-5-6-21(15-22)29-27(35)28-20-12-10-18(11-13-20)17(3)31/h5-15,24H,4H2,1-3H3,(H,30,32)(H,33,34)(H2,28,29,35)