(7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarboxylate CAS Name: 1-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentanecarboxylic acid (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate Traditional Name: 1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarboxylic acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C23H21BrN3O3S+ MolecularWeight: 499.40014

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)(CC2=NC3=CC=CC=C3S2)C(=O)OCC4=CC(=O)[N+]5=C(N4)C=CC(=C5)Br

Isomeric SMILES

C1CCC(C1)(CC2=NC3=CC=CC=C3S2)C(=O)OCC4=CC(=O)[N+]5=C(N4)C=CC(=C5)Br

InChI

InChI=1S/C23H20BrN3O3S/c24-15-7-8-19-25-16(11-21(28)27(19)13-15)14-30-22(29)23(9-3-4-10-23)12-20-26-17-5-1-2-6-18(17)31-20/h1-2,5-8,11,13H,3-4,9-10,12,14H2/p+1