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

Systemtic Name: (4-oxidanylidene-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (4-oxo-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic 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 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (4-keto-1H-pyrimido[2,1-b][1,3]benzothiazol-5-ium-2-yl)methyl ester Formula: C19H14N3O5S2+ MolecularWeight: 428.46156

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC2=CC(=O)[N+]3=C(N2)SC4=CC=CC=C43)[N+](=O)[O-]

InChI

InChI=1S/C19H13N3O5S2/c1-28-15-7-6-11(8-14(15)22(25)26)18(24)27-10-12-9-17(23)21-13-4-2-3-5-16(13)29-19(21)20-12/h2-9H,10H2,1H3/p+1