5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfanylmethyl]-2-(propanoylamino)benzoic acid

Systemtic Name: 5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfanylmethyl]-2-(propanoylamino)benzoic acid Openeye Name: 5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfanylmethyl]-2-(propanoylamino)benzoic acid CAS Name: 5-[[[2-(4-methyl-1-piperazinyl)phenyl]thio]methyl]-2-(1-oxopropylamino)benzoic acid IUPAC Name: 5-[[2-(4-methylpiperazin-1-yl)phenyl]sulfanylmethyl]-2-(propanoylamino)benzoic acid Traditional Name: 5-[[[2-(4-methylpiperazino)phenyl]thio]methyl]-2-propionamido-benzoic acid Formula: C22H27N3O3S MolecularWeight: 413.53308

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=C(C=C(C=C1)CSC2=CC=CC=C2N3CCN(CC3)C)C(=O)O

Isomeric SMILES

CCC(=O)NC1=C(C=C(C=C1)CSC2=CC=CC=C2N3CCN(CC3)C)C(=O)O

InChI

InChI=1S/C22H27N3O3S/c1-3-21(26)23-18-9-8-16(14-17(18)22(27)28)15-29-20-7-5-4-6-19(20)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)(H,27,28)