2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-chloranyl-2-nitro-phenyl]-2-cyano-ethanoic acid

Systemtic Name: 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-chloranyl-2-nitro-phenyl]-2-cyano-ethanoic acid Openeye Name: 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-chloro-2-nitro-phenyl]-2-cyano-acetic acid CAS Name: 2-[5-[2-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]ethyl]-4-chloro-2-nitrophenyl]-2-cyanoacetic acid IUPAC Name: 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-chloro-2-nitrophenyl]-2-cyanoacetic acid Traditional Name: 2-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazino]ethyl]-4-chloro-2-nitro-phenyl]-2-cyano-acetic acid Formula: C22H20ClN5O4S MolecularWeight: 485.9433

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC2=C(C=C(C(=C2)C(C#N)C(=O)O)[N+](=O)[O-])Cl)C3=NSC4=CC=CC=C43

Isomeric SMILES

C1CN(CCN1CCC2=C(C=C(C(=C2)C(C#N)C(=O)O)[N+](=O)[O-])Cl)C3=NSC4=CC=CC=C43

InChI

InChI=1S/C22H20ClN5O4S/c23-18-12-19(28(31)32)16(17(13-24)22(29)30)11-14(18)5-6-26-7-9-27(10-8-26)21-15-3-1-2-4-20(15)33-25-21/h1-4,11-12,17H,5-10H2,(H,29,30)