(E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-yl-3-nitro-phenyl)pent-4-enoic acid

Systemtic Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-yl-3-nitro-phenyl)pent-4-enoic acid Openeye Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholino-3-nitro-phenyl)pent-4-enoic acid CAS Name: (E)-4-(1,3-benzothiazol-2-yl)-5-[4-(4-morpholinyl)-3-nitrophenyl]-4-pentenoic acid IUPAC Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-yl-3-nitrophenyl)pent-4-enoic acid Traditional Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholino-3-nitro-phenyl)pent-4-enoic acid Formula: C22H21N3O5S MolecularWeight: 439.48424

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O5S/c26-21(27)8-6-16(22-23-17-3-1-2-4-20(17)31-22)13-15-5-7-18(19(14-15)25(28)29)24-9-11-30-12-10-24/h1-5,7,13-14H,6,8-12H2,(H,26,27)/b16-13+