[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitro-benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 2-(4-methylthiazol-2-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(4-methyl-2-thiazolyl)thio]-5-nitrobenzoic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate Traditional Name: 2-[(4-methylthiazol-2-yl)thio]-5-nitro-benzoic acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C21H17N3O7S2 MolecularWeight: 487.50558

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H17N3O7S2/c1-12-10-32-21(23-12)33-18-5-3-14(24(27)28)7-15(18)20(26)29-9-19(25)22-8-13-2-4-16-17(6-13)31-11-30-16/h2-7,10H,8-9,11H2,1H3,(H,22,25)