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

Systemtic Name: (7-bromanyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate Openeye Name: (7-bromo-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate CAS Name: 4-(1,3-benzothiazol-2-yl)butanoic 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 4-(1,3-benzothiazol-2-yl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-yl)butyric acid (7-bromo-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C20H17BrN3O3S+ MolecularWeight: 459.33628

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)CCCC(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)CCCC(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Br

InChI

InChI=1S/C20H16BrN3O3S/c21-13-8-9-17-22-14(10-19(25)24(17)11-13)12-27-20(26)7-3-6-18-23-15-4-1-2-5-16(15)28-18/h1-2,4-5,8-11H,3,6-7,12H2/p+1