(4-methyl-2-oxidanylidene-chromen-7-yl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: (4-methyl-2-oxidanylidene-chromen-7-yl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-methyl-2-oxo-chromen-7-yl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid (4-methyl-2-oxo-1-benzopyran-7-yl) ester IUPAC Name: (4-methyl-2-oxochromen-7-yl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid (2-keto-4-methyl-chromen-7-yl) ester Formula: C20H14N4O6S MolecularWeight: 438.41336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

InChI

InChI=1S/C20H14N4O6S/c1-11-7-18(25)30-16-9-13(4-5-14(11)16)29-19(26)12-3-6-17(15(8-12)24(27)28)31-20-22-21-10-23(20)2/h3-10H,1-2H3