4-[[4-(2-cyanophenyl)phenyl]methyl]-3-propylsulfanyl-1,2,4-benzothiadiazine-6-carboxylic acid

Systemtic Name: 4-[[4-(2-cyanophenyl)phenyl]methyl]-3-propylsulfanyl-1,2,4-benzothiadiazine-6-carboxylic acid Openeye Name: 4-[[4-(2-cyanophenyl)phenyl]methyl]-3-propylsulfanyl-1,2,4-benzothiadiazine-6-carboxylic acid CAS Name: 4-[[4-(2-cyanophenyl)phenyl]methyl]-3-(propylthio)-1,2,4-benzothiadiazine-6-carboxylic acid IUPAC Name: 4-[[4-(2-cyanophenyl)phenyl]methyl]-3-propylsulfanyl-1,2,4-benzothiadiazine-6-carboxylic acid Traditional Name: 4-[4-(2-cyanophenyl)benzyl]-3-(propylthio)-1,2,4-benzothiadiazine-6-carboxylic acid Formula: C25H21N3O2S2 MolecularWeight: 459.58314

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NSC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C=C(C=C2)C(=O)O

Isomeric SMILES

CCCSC1=NSC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C=C(C=C2)C(=O)O

InChI

InChI=1S/C25H21N3O2S2/c1-2-13-31-25-27-32-23-12-11-19(24(29)30)14-22(23)28(25)16-17-7-9-18(10-8-17)21-6-4-3-5-20(21)15-26/h3-12,14H,2,13,16H2,1H3,(H,29,30)