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

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl adamantane-1-carboxylate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic 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 adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C22H23N2O3S+ MolecularWeight: 395.49462

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)OCC4=CC(=O)[N+]5=C(N4)SC6=CC=CC=C65

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)OCC4=CC(=O)[N+]5=C(N4)SC6=CC=CC=C65

InChI

InChI=1S/C22H22N2O3S/c25-19-8-16(23-21-24(19)17-3-1-2-4-18(17)28-21)12-27-20(26)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,13-15H,5-7,9-12H2/p+1