2-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-2-nitro-phenyl)butane-1,3-dione

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-2-nitro-phenyl)butane-1,3-dione Openeye Name: 2-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-2-nitro-phenyl)butane-1,3-dione CAS Name: 2-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione IUPAC Name: 2-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,3-dione Traditional Name: 2-(1,3-benzothiazol-2-yl)-1-(4-mesyl-2-nitro-phenyl)butane-1,3-dione Formula: C18H14N2O6S2 MolecularWeight: 418.44356

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C1=NC2=CC=CC=C2S1)C(=O)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C(C1=NC2=CC=CC=C2S1)C(=O)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C18H14N2O6S2/c1-10(21)16(18-19-13-5-3-4-6-15(13)27-18)17(22)12-8-7-11(28(2,25)26)9-14(12)20(23)24/h3-9,16H,1-2H3