[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl] ester Formula: C20H18N4O6S MolecularWeight: 442.44512

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C1COCCN1C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C20H18N4O6S/c25-18(22-20-21-14-3-1-2-4-17(14)31-20)12-30-19(26)13-5-6-15(16(11-13)24(27)28)23-7-9-29-10-8-23/h1-6,11H,7-10,12H2,(H,21,22,25)