(3-oxidanylidenecyclohexen-1-yl) 4-bromanyl-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]benzoate

Systemtic Name: (3-oxidanylidenecyclohexen-1-yl) 4-bromanyl-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]benzoate Openeye Name: (3-oxocyclohexen-1-yl) 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoate CAS Name: 4-bromo-2-[[(1-phenyl-5-tetrazolyl)thio]methyl]benzoic acid (3-oxo-1-cyclohexenyl) ester IUPAC Name: (3-oxocyclohexen-1-yl) 4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoate Traditional Name: 4-bromo-2-[[(1-phenyltetrazol-5-yl)thio]methyl]benzoic acid (3-ketocyclohexen-1-yl) ester Formula: C21H17BrN4O3S MolecularWeight: 485.35368

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(=CC(=O)C1)OC(=O)C2=C(C=C(C=C2)Br)CSC3=NN=NN3C4=CC=CC=C4

Isomeric SMILES

C1CC(=CC(=O)C1)OC(=O)C2=C(C=C(C=C2)Br)CSC3=NN=NN3C4=CC=CC=C4

InChI

InChI=1S/C21H17BrN4O3S/c22-15-9-10-19(20(28)29-18-8-4-7-17(27)12-18)14(11-15)13-30-21-23-24-25-26(21)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13H2