2-[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxidanylidene-ethyl]sulfanylbenzoic acid

Systemtic Name: 2-[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxidanylidene-ethyl]sulfanylbenzoic acid Openeye Name: 2-[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 2-[[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]thio]benzoic acid IUPAC Name: 2-[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanylbenzoic acid Traditional Name: 2-[[2-(4-carbethoxy-2,5-dimethyl-1H-pyrrol-3-yl)-2-keto-ethyl]thio]benzoic acid Formula: C18H19NO5S MolecularWeight: 361.41216

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C(=O)CSC2=CC=CC=C2C(=O)O)C)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C(=O)CSC2=CC=CC=C2C(=O)O)C)C

InChI

InChI=1S/C18H19NO5S/c1-4-24-18(23)16-11(3)19-10(2)15(16)13(20)9-25-14-8-6-5-7-12(14)17(21)22/h5-8,19H,4,9H2,1-3H3,(H,21,22)