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

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-yl-phenyl)but-3-enoic acid Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-yl-phenyl)but-3-enoic acid CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[3-nitro-4-(1-pyrrolidinyl)phenyl]-3-butenoic acid IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-ylphenyl)but-3-enoic acid Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidino-phenyl)but-3-enoic acid Formula: C21H19N3O4S MolecularWeight: 409.45826

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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)/b15-11+