6-bromanyl-1-oxidanylidene-4-phenyl-2-[[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl]isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-1-oxidanylidene-4-phenyl-2-[[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl]isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-1-oxo-4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methyl]isoquinoline-3-carboxylic acid CAS Name: 6-bromo-1-oxo-4-phenyl-2-[[4-(4-thiadiazolyl)phenyl]methyl]-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-1-oxo-4-phenyl-2-[[4-(thiadiazol-4-yl)phenyl]methyl]isoquinoline-3-carboxylic acid Traditional Name: 6-bromo-1-keto-4-phenyl-2-[4-(thiadiazol-4-yl)benzyl]isoquinoline-3-carboxylic acid Formula: C25H16BrN3O3S MolecularWeight: 518.38184

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)C5=CSN=N5)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)C5=CSN=N5)C(=O)O

InChI

InChI=1S/C25H16BrN3O3S/c26-18-10-11-19-20(12-18)22(17-4-2-1-3-5-17)23(25(31)32)29(24(19)30)13-15-6-8-16(9-7-15)21-14-33-28-27-21/h1-12,14H,13H2,(H,31,32)