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

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (3R)-3-acetamido-3-phenyl-propanoate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl (3R)-3-acetamido-3-phenyl-propanoate CAS Name: (3R)-3-acetamido-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 (3R)-3-acetamido-3-phenylpropanoate Traditional Name: (3R)-3-acetamido-3-phenyl-propionic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C22H20N3O4S+ MolecularWeight: 422.4769

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC(=O)OCC1=CC(=O)[N+]2=C(N1)SC3=CC=CC=C32)C4=CC=CC=C4

Isomeric SMILES

CC(=O)N[C@H](CC(=O)OCC1=CC(=O)[N+]2=C(N1)SC3=CC=CC=C32)C4=CC=CC=C4

InChI

InChI=1S/C22H19N3O4S/c1-14(26)23-17(15-7-3-2-4-8-15)12-21(28)29-13-16-11-20(27)25-18-9-5-6-10-19(18)30-22(25)24-16/h2-11,17H,12-13H2,1H3,(H,23,26)/p+1/t17-/m1/s1