3-[[1-(2-methylphenyl)-3-sulfanyl-propan-2-yl]carbamoyl]-5-nitro-benzoic acid

Systemtic Name: 3-[[1-(2-methylphenyl)-3-sulfanyl-propan-2-yl]carbamoyl]-5-nitro-benzoic acid Openeye Name: 3-nitro-5-[[1-(o-tolylmethyl)-2-sulfanyl-ethyl]carbamoyl]benzoic acid CAS Name: 3-[[[1-mercapto-3-(2-methylphenyl)propan-2-yl]amino]-oxomethyl]-5-nitrobenzoic acid IUPAC Name: 3-[[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamoyl]-5-nitrobenzoic acid Traditional Name: 3-[[1-(mercaptomethyl)-2-(o-tolyl)ethyl]carbamoyl]-5-nitro-benzoic acid Formula: C18H18N2O5S MolecularWeight: 374.41092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CC(CS)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC=CC=C1CC(CS)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C18H18N2O5S/c1-11-4-2-3-5-12(11)7-15(10-26)19-17(21)13-6-14(18(22)23)9-16(8-13)20(24)25/h2-6,8-9,15,26H,7,10H2,1H3,(H,19,21)(H,22,23)