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

Systemtic Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrrolidin-1-yl-phenyl)pent-4-enoic acid Openeye Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrrolidin-1-yl-phenyl)pent-4-enoic acid CAS Name: (E)-4-(1,3-benzothiazol-2-yl)-5-[3-nitro-4-(1-pyrrolidinyl)phenyl]-4-pentenoic acid IUPAC Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrrolidin-1-ylphenyl)pent-4-enoic acid Traditional Name: (E)-4-(1,3-benzothiazol-2-yl)-5-(3-nitro-4-pyrrolidino-phenyl)pent-4-enoic acid Formula: C22H21N3O4S MolecularWeight: 423.48484

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O4S/c26-21(27)10-8-16(22-23-17-5-1-2-6-20(17)30-22)13-15-7-9-18(19(14-15)25(28)29)24-11-3-4-12-24/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,26,27)/b16-13+