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

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (2R)-2-phenylbutanoate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (2R)-2-phenylbutanoate CAS Name: (2R)-2-phenylbutanoic 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 (2R)-2-phenylbutanoate Traditional Name: (2R)-2-phenylbutyric acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C21H19N2O3S+ MolecularWeight: 379.45216

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18N2O3S/c1-2-16(14-8-4-3-5-9-14)20(25)26-13-15-12-19(24)23-17-10-6-7-11-18(17)27-21(23)22-15/h3-12,16H,2,13H2,1H3/p+1/t16-/m1/s1