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

Systemtic Name: 2-[2-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxidanylidene-ethyl]sulfanylbenzoic acid Openeye Name: 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 2-[[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]thio]benzoic acid IUPAC Name: 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylbenzoic acid Traditional Name: 2-[[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-ethyl]thio]benzoic acid Formula: C17H17NO4S MolecularWeight: 331.38618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)CSC2=CC=CC=C2C(=O)O

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)CSC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C17H17NO4S/c1-9-15(11(3)19)10(2)18-16(9)13(20)8-23-14-7-5-4-6-12(14)17(21)22/h4-7,18H,8H2,1-3H3,(H,21,22)