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

Systemtic Name: methyl 2-[5-nitro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C20H19N3O5S2 MolecularWeight: 445.51196

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19N3O5S2/c1-28-19(25)13-22-16-12-14(23(26)27)9-10-17(16)30-20(22)21-18(24)8-5-11-29-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3