N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[2-(3-oxidanylidene-3-piperidin-1-yl-propyl)-1,3-benzothiazol-5-yl]benzamide

Systemtic Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[2-(3-oxidanylidene-3-piperidin-1-yl-propyl)-1,3-benzothiazol-5-yl]benzamide Openeye Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[2-[3-oxo-3-(1-piperidyl)propyl]-1,3-benzothiazol-5-yl]benzamide CAS Name: N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-4-[2-[3-oxo-3-(1-piperidinyl)propyl]-1,3-benzothiazol-5-yl]benzamide IUPAC Name: N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[2-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazol-5-yl]benzamide Traditional Name: 4-[2-(3-keto-3-piperidino-propyl)-1,3-benzothiazol-5-yl]-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-benzamide Formula: C36H35N5O6S3 MolecularWeight: 729.888

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C(=O)CCC2=NC3=C(S2)C=CC(=C3)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCCSC6=CC=CC=C6)[N+](=O)[O-]

Isomeric SMILES

C1CCN(CC1)C(=O)CCC2=NC3=C(S2)C=CC(=C3)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCCSC6=CC=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C36H35N5O6S3/c42-35(40-20-5-2-6-21-40)18-17-34-38-31-23-27(13-16-33(31)49-34)25-9-11-26(12-10-25)36(43)39-50(46,47)29-14-15-30(32(24-29)41(44)45)37-19-22-48-28-7-3-1-4-8-28/h1,3-4,7-16,23-24,37H,2,5-6,17-22H2,(H,39,43)