(4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: (4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid (4-oxo-2-pyrimido[2,1-b][1,3]benzothiazolyl)methyl ester IUPAC Name: (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid (4-ketopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl ester Formula: C22H18N4O5S MolecularWeight: 450.46712

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=CC(=O)N4C5=CC=CC=C5SC4=N3)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=CC(=O)N4C5=CC=CC=C5SC4=N3)[N+](=O)[O-]

InChI

InChI=1S/C22H18N4O5S/c27-20-12-15(23-22-25(20)17-5-1-2-6-19(17)32-22)13-31-21(28)14-7-8-16(18(11-14)26(29)30)24-9-3-4-10-24/h1-2,5-8,11-12H,3-4,9-10,13H2