dibutyl 2-(6-nitro-2-oxidanylidene-1,3-benzothiazol-3-yl)propanedioate

Systemtic Name: dibutyl 2-(6-nitro-2-oxidanylidene-1,3-benzothiazol-3-yl)propanedioate Openeye Name: dibutyl 2-(6-nitro-2-oxo-1,3-benzothiazol-3-yl)propanedioate CAS Name: 2-(6-nitro-2-oxo-1,3-benzothiazol-3-yl)propanedioic acid dibutyl ester IUPAC Name: dibutyl 2-(6-nitro-2-oxo-1,3-benzothiazol-3-yl)propanedioate Traditional Name: 2-(2-keto-6-nitro-1,3-benzothiazol-3-yl)malonic acid dibutyl ester Formula: C18H22N2O7S MolecularWeight: 410.44148

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C(C(=O)OCCCC)N1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=O

Isomeric SMILES

CCCCOC(=O)C(C(=O)OCCCC)N1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=O

InChI

InChI=1S/C18H22N2O7S/c1-3-5-9-26-16(21)15(17(22)27-10-6-4-2)19-13-8-7-12(20(24)25)11-14(13)28-18(19)23/h7-8,11,15H,3-6,9-10H2,1-2H3