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

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 2-quinoxalin-2-ylsulfanylethanoate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 2-quinoxalin-2-ylsulfanylacetate CAS Name: 2-(2-quinoxalinylthio)acetic 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 2-quinoxalin-2-ylsulfanylacetate Traditional Name: 2-(quinoxalin-2-ylthio)acetic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C21H15N4O3S2+ MolecularWeight: 435.4988

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=CC(=N2)SCC(=O)OCC3=CC(=O)[N+]4=C(N3)SC5=CC=CC=C54

Isomeric SMILES

C1=CC=C2C(=C1)N=CC(=N2)SCC(=O)OCC3=CC(=O)[N+]4=C(N3)SC5=CC=CC=C54

InChI

InChI=1S/C21H14N4O3S2/c26-19-9-13(23-21-25(19)16-7-3-4-8-17(16)30-21)11-28-20(27)12-29-18-10-22-14-5-1-2-6-15(14)24-18/h1-10H,11-12H2/p+1