(4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-ethanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-ethanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate CAS Name: 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester IUPAC Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate Traditional Name: 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C20H18N3O4S+ MolecularWeight: 396.43962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43

InChI

InChI=1S/C20H17N3O4S/c1-10-17(12(3)24)11(2)21-18(10)19(26)27-9-13-8-16(25)23-14-6-4-5-7-15(14)28-20(23)22-13/h4-8H,9H2,1-3H3,(H,21,24,26)/p+1