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

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 3-phenylpropanoate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 3-phenylpropanoate CAS Name: 3-phenylpropanoic 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 3-phenylpropanoate Traditional Name: 3-phenylpropionic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C20H17N2O3S+ MolecularWeight: 365.42558

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43

InChI

InChI=1S/C20H16N2O3S/c23-18-12-15(13-25-19(24)11-10-14-6-2-1-3-7-14)21-20-22(18)16-8-4-5-9-17(16)26-20/h1-9,12H,10-11,13H2/p+1