3-methyl-4-[2-[(4-nitrophenyl)methylsulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 3-methyl-4-[2-[(4-nitrophenyl)methylsulfanyl]ethanoylamino]benzoic acid Openeye Name: 3-methyl-4-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoic acid CAS Name: 3-methyl-4-[[2-[(4-nitrophenyl)methylthio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-methyl-4-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoic acid Traditional Name: 3-methyl-4-[[2-[(4-nitrobenzyl)thio]acetyl]amino]benzoic acid Formula: C17H16N2O5S MolecularWeight: 360.38434

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSCC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C17H16N2O5S/c1-11-8-13(17(21)22)4-7-15(11)18-16(20)10-25-9-12-2-5-14(6-3-12)19(23)24/h2-8H,9-10H2,1H3,(H,18,20)(H,21,22)