N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(3-nitro-4-oxidanyl-phenyl)ethanamide

Systemtic Name: N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(3-nitro-4-oxidanyl-phenyl)ethanamide Openeye Name: N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-hydroxy-3-nitro-phenyl)acetamide CAS Name: N-[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]-2-(4-hydroxy-3-nitrophenyl)acetamide IUPAC Name: N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-hydroxy-3-nitrophenyl)acetamide Traditional Name: N-[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]-2-(4-hydroxy-3-nitro-phenyl)acetamide Formula: C22H21N3O4S2 MolecularWeight: 455.54984

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)CC3=CC(=C(C=C3)O)[N+](=O)[O-]

Isomeric SMILES

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)CC3=CC(=C(C=C3)O)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O4S2/c1-2-3-4-5-6-11-30-22-24-17-9-8-16(14-20(17)31-22)23-21(27)13-15-7-10-19(26)18(12-15)25(28)29/h7-10,12,14,26H,2-3,6,11,13H2,1H3,(H,23,27)