5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1H-2,3,4-benzotriazepin-2-ium

Systemtic Name: 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1H-2,3,4-benzotriazepin-2-ium Openeye Name: 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-thioxo-1H-2,3,4-benzotriazepin-2-ium CAS Name: 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1H-2,3,4-benzotriazepin-2-ium IUPAC Name: 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1H-2,3,4-benzotriazepin-2-ium Traditional Name: 5-(4-chlorophenyl)-2-thioxo-3-veratryl-1H-2,3,4-benzotriazepin-2-ium Formula: C23H21ClN3O2S+ MolecularWeight: 438.94974

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CN2N=C(C3=CC=CC=C3C[N+]2=S)C4=CC=C(C=C4)Cl)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CN2N=C(C3=CC=CC=C3C[N+]2=S)C4=CC=C(C=C4)Cl)OC

InChI

InChI=1S/C23H21ClN3O2S/c1-28-21-12-7-16(13-22(21)29-2)14-26-25-23(17-8-10-19(24)11-9-17)20-6-4-3-5-18(20)15-27(26)30/h3-13H,14-15H2,1-2H3/q+1