(E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-yl-phenyl)but-3-enoate

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-yl-phenyl)but-3-enoate Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-yl-phenyl)but-3-enoate CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[3-nitro-4-(1-pyrrolidinyl)phenyl]-3-butenoate IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-ylphenyl)but-3-enoate Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidino-phenyl)but-3-enoate Formula: C21H18N3O4S- MolecularWeight: 408.45032

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C=C(CC(=O)[O-])C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)/C=C(\CC(=O)[O-])/C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O4S/c25-20(26)13-15(21-22-16-5-1-2-6-19(16)29-21)11-14-7-8-17(18(12-14)24(27)28)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,26)/p-1/b15-11+