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

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-tert-butylcyclohexane-1-carboxylate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-tert-butylcyclohexanecarboxylate CAS Name: 4-tert-butyl-1-cyclohexanecarboxylic 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-tert-butylcyclohexane-1-carboxylate Traditional Name: 4-tert-butylcyclohexanecarboxylic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C22H27N2O3S+ MolecularWeight: 399.52638

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CCC(CC1)C(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)C1CCC(CC1)C(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43

InChI

InChI=1S/C22H26N2O3S/c1-22(2,3)15-10-8-14(9-11-15)20(26)27-13-16-12-19(25)24-17-6-4-5-7-18(17)28-21(24)23-16/h4-7,12,14-15H,8-11,13H2,1-3H3/p+1