4-[[3-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid

Systemtic Name: 4-[[3-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid Openeye Name: 4-[[1-[(2,5-dimethylphenyl)methylsulfanylmethyl]-2-hydroxy-2-oxo-ethyl]amino]-3-nitro-benzoic acid CAS Name: 4-[[3-[(2,5-dimethylphenyl)methylthio]-1-hydroxy-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid IUPAC Name: 4-[[3-[(2,5-dimethylphenyl)methylsulfanyl]-1-hydroxy-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid Traditional Name: 4-[[1-[[(2,5-dimethylbenzyl)thio]methyl]-2-hydroxy-2-keto-ethyl]amino]-3-nitro-benzoic acid Formula: C19H20N2O6S MolecularWeight: 404.4369

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O6S/c1-11-3-4-12(2)14(7-11)9-28-10-16(19(24)25)20-15-6-5-13(18(22)23)8-17(15)21(26)27/h3-8,16,20H,9-10H2,1-2H3,(H,22,23)(H,24,25)