3-[(3-carboxy-2,6-dimethyl-phenyl)-ethylsulfanylcarbothioyl-amino]-2,4-dimethyl-benzoic acid

Systemtic Name: 3-[(3-carboxy-2,6-dimethyl-phenyl)-ethylsulfanylcarbothioyl-amino]-2,4-dimethyl-benzoic acid Openeye Name: 3-(3-carboxy-N-ethylsulfanylcarbothioyl-2,6-dimethyl-anilino)-2,4-dimethyl-benzoic acid CAS Name: 3-(3-carboxy-N-[(ethylthio)-sulfanylidenemethyl]-2,6-dimethylanilino)-2,4-dimethylbenzoic acid IUPAC Name: 3-(3-carboxy-N-ethylsulfanylcarbothioyl-2,6-dimethylanilino)-2,4-dimethylbenzoic acid Traditional Name: 3-(3-carboxy-N-(ethylthio)carbothioyl-2,6-dimethyl-anilino)-2,4-dimethyl-benzoic acid Formula: C21H23NO4S2 MolecularWeight: 417.54162

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(=S)N(C1=C(C=CC(=C1C)C(=O)O)C)C2=C(C=CC(=C2C)C(=O)O)C

Isomeric SMILES

CCSC(=S)N(C1=C(C=CC(=C1C)C(=O)O)C)C2=C(C=CC(=C2C)C(=O)O)C

InChI

InChI=1S/C21H23NO4S2/c1-6-28-21(27)22(17-11(2)7-9-15(13(17)4)19(23)24)18-12(3)8-10-16(14(18)5)20(25)26/h7-10H,6H2,1-5H3,(H,23,24)(H,25,26)