(E)-3-(1,3-benzothiazol-2-yl)-4-(4-morpholin-4-yl-3-nitro-phenyl)but-3-enoic acid

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-morpholin-4-yl-3-nitro-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-morpholino-3-nitro-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-morpholin-4-yl-3-nitrophenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(4-morpholino-3-nitro-phenyl)but-3-enoic acid Formula: C21H19N3O5S MolecularWeight: 425.45766

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1C2=C(C=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C1COCCN1C2=C(C=C(C=C2)/C=C(\CC(=O)O)/C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O5S/c25-20(26)13-15(21-22-16-3-1-2-4-19(16)30-21)11-14-5-6-17(18(12-14)24(27)28)23-7-9-29-10-8-23/h1-6,11-12H,7-10,13H2,(H,25,26)/b15-11+