[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] 9,10,10-tris(oxidanylidene)thioxanthene-3-carboxylate

Systemtic Name: [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] 9,10,10-tris(oxidanylidene)thioxanthene-3-carboxylate Openeye Name: [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate CAS Name: 9,10,10-trioxo-3-thioxanthenecarboxylic acid [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] ester IUPAC Name: [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl] 9,10,10-trioxothioxanthene-3-carboxylate Traditional Name: 9,10,10-triketothioxanthene-3-carboxylic acid [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)phenyl] ester Formula: C27H21N3O5S MolecularWeight: 499.53774

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NN=C(N2CC1)C3=CC=CC=C3OC(=O)C4=CC5=C(C=C4)C(=O)C6=CC=CC=C6S5(=O)=O

Isomeric SMILES

C1CCC2=NN=C(N2CC1)C3=CC=CC=C3OC(=O)C4=CC5=C(C=C4)C(=O)C6=CC=CC=C6S5(=O)=O

InChI

InChI=1S/C27H21N3O5S/c31-25-19-9-4-6-11-22(19)36(33,34)23-16-17(13-14-20(23)25)27(32)35-21-10-5-3-8-18(21)26-29-28-24-12-2-1-7-15-30(24)26/h3-6,8-11,13-14,16H,1-2,7,12,15H2