4-methyl-3-[[2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-ethanoyl]amino]benzoic acid

Systemtic Name: 4-methyl-3-[[2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-ethanoyl]amino]benzoic acid Openeye Name: 4-methyl-3-[[2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-acetyl]amino]benzoic acid CAS Name: 3-[[2-[[3-[[anilino(sulfanylidene)methyl]amino]phenyl]thio]-1-oxo-2-phenylethyl]amino]-4-methylbenzoic acid IUPAC Name: 4-methyl-3-[[2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid Traditional Name: 4-methyl-3-[[2-phenyl-2-[[3-(phenylthiocarbamoylamino)phenyl]thio]acetyl]amino]benzoic acid Formula: C29H25N3O3S2 MolecularWeight: 527.6571

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C2=CC=CC=C2)SC3=CC=CC(=C3)NC(=S)NC4=CC=CC=C4

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=O)C(C2=CC=CC=C2)SC3=CC=CC(=C3)NC(=S)NC4=CC=CC=C4

InChI

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