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

Systemtic Name: (2-oxidanylidene-4-propyl-chromen-7-yl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (2-oxo-4-propyl-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 (2-oxo-4-propyl-1-benzopyran-7-yl) ester IUPAC Name: (2-oxo-4-propylchromen-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-propyl-chromen-7-yl) ester Formula: C22H18N4O6S MolecularWeight: 466.46652

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

Isomeric SMILES

CCCC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

InChI

InChI=1S/C22H18N4O6S/c1-3-4-13-10-20(27)32-18-11-15(6-7-16(13)18)31-21(28)14-5-8-19(17(9-14)26(29)30)33-22-24-23-12-25(22)2/h5-12H,3-4H2,1-2H3