4-(2,5-dimethyl-3-morpholin-4-ylcarbothioyl-pyrrol-1-yl)benzoic acid

Systemtic Name: 4-(2,5-dimethyl-3-morpholin-4-ylcarbothioyl-pyrrol-1-yl)benzoic acid Openeye Name: 4-[2,5-dimethyl-3-(morpholine-4-carbothioyl)pyrrol-1-yl]benzoic acid CAS Name: 4-[2,5-dimethyl-3-[4-morpholinyl(sulfanylidene)methyl]-1-pyrrolyl]benzoic acid IUPAC Name: 4-[2,5-dimethyl-3-(morpholine-4-carbothioyl)pyrrol-1-yl]benzoic acid Traditional Name: 4-[2,5-dimethyl-3-(morpholine-4-carbothioyl)pyrrol-1-yl]benzoic acid Formula: C18H20N2O3S MolecularWeight: 344.428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)O)C)C(=S)N3CCOCC3

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)O)C)C(=S)N3CCOCC3

InChI

InChI=1S/C18H20N2O3S/c1-12-11-16(17(24)19-7-9-23-10-8-19)13(2)20(12)15-5-3-14(4-6-15)18(21)22/h3-6,11H,7-10H2,1-2H3,(H,21,22)