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

Systemtic Name: (7-methyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-methyl-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid (4-keto-7-methyl-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C21H20N3O3S2+ MolecularWeight: 426.5318

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+]2=C(C=C1)NC(=CC2=O)COC(=O)CCCSC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=C[N+]2=C(C=C1)NC(=CC2=O)COC(=O)CCCSC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H19N3O3S2/c1-14-8-9-18-22-15(11-19(25)24(18)12-14)13-27-20(26)7-4-10-28-21-23-16-5-2-3-6-17(16)29-21/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3/p+1