2-(4-tert-butylphenyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-oxidanylidene-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate

Systemtic Name: 2-(4-tert-butylphenyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-oxidanylidene-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate Openeye Name: 2-(4-tert-butylphenyl)-3-(2,4-dimethylthiazole-5-carbonyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate CAS Name: 2-(4-tert-butylphenyl)-3-[(2,4-dimethyl-5-thiazolyl)-oxomethyl]-5-oxo-1-(3-pyridin-1-iumylmethyl)-2H-pyrrol-4-olate IUPAC Name: 2-(4-tert-butylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-4-olate Traditional Name: 5-(4-tert-butylphenyl)-4-(2,4-dimethylthiazole-5-carbonyl)-2-keto-1-(pyridin-1-ium-3-ylmethyl)-3-pyrrolin-3-olate Formula: C26H27N3O3S MolecularWeight: 461.57588

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=N1)C)C(=O)C2=C(C(=O)N(C2C3=CC=C(C=C3)C(C)(C)C)CC4=C[NH+]=CC=C4)[O-]

Isomeric SMILES

CC1=C(SC(=N1)C)C(=O)C2=C(C(=O)N(C2C3=CC=C(C=C3)C(C)(C)C)CC4=C[NH+]=CC=C4)[O-]

InChI

InChI=1S/C26H27N3O3S/c1-15-24(33-16(2)28-15)22(30)20-21(18-8-10-19(11-9-18)26(3,4)5)29(25(32)23(20)31)14-17-7-6-12-27-13-17/h6-13,21,31H,14H2,1-5H3