2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-bromanyl-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-bromanyl-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-bromo-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-bromo-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 2-(2,1,3-benzothiadiazol-5-ylmethyl)-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-1-keto-4-phenyl-2-(piazthiol-5-ylmethyl)isoquinoline-3-carboxylic acid Formula: C23H14BrN3O3S MolecularWeight: 492.34456

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC5=NSN=C5C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC5=NSN=C5C=C4)C(=O)O

InChI

InChI=1S/C23H14BrN3O3S/c24-15-7-8-16-17(11-15)20(14-4-2-1-3-5-14)21(23(29)30)27(22(16)28)12-13-6-9-18-19(10-13)26-31-25-18/h1-11H,12H2,(H,29,30)