ethyl 2-[5-nitro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]ethanoate

Systemtic Name: ethyl 2-[5-nitro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]ethanoate Openeye Name: ethyl 2-[5-nitro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[5-nitro-2-[1-oxo-4-(phenylthio)butyl]imino-1,3-benzothiazol-3-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[5-nitro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[5-nitro-2-[4-(phenylthio)butanoylimino]-1,3-benzothiazol-3-yl]acetic acid ethyl ester Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2=C(C=CC(=C2)[N+](=O)[O-])SC1=NC(=O)CCCSC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)CN1C2=C(C=CC(=C2)[N+](=O)[O-])SC1=NC(=O)CCCSC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O5S2/c1-2-29-20(26)14-23-17-13-15(24(27)28)10-11-18(17)31-21(23)22-19(25)9-6-12-30-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3