2-(3-nitro-4-oxidanyl-phenyl)-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]ethanamide

Systemtic Name: 2-(3-nitro-4-oxidanyl-phenyl)-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]ethanamide Openeye Name: 2-(4-hydroxy-3-nitro-phenyl)-N-[2-(3-pyridylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide CAS Name: 2-(4-hydroxy-3-nitrophenyl)-N-[2-(3-pyridinylmethylthio)-1,3-benzothiazol-6-yl]acetamide IUPAC Name: 2-(4-hydroxy-3-nitrophenyl)-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide Traditional Name: 2-(4-hydroxy-3-nitro-phenyl)-N-[2-(3-pyridylmethylthio)-1,3-benzothiazol-6-yl]acetamide Formula: C21H16N4O4S2 MolecularWeight: 452.50614

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)CSC2=NC3=C(S2)C=C(C=C3)NC(=O)CC4=CC(=C(C=C4)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CN=C1)CSC2=NC3=C(S2)C=C(C=C3)NC(=O)CC4=CC(=C(C=C4)O)[N+](=O)[O-]

InChI

InChI=1S/C21H16N4O4S2/c26-18-6-3-13(8-17(18)25(28)29)9-20(27)23-15-4-5-16-19(10-15)31-21(24-16)30-12-14-2-1-7-22-11-14/h1-8,10-11,26H,9,12H2,(H,23,27)