2-[4-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-5,7-dicarboxylic acid

Systemtic Name: 2-[4-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-5,7-dicarboxylic acid Openeye Name: 2-[4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-5,7-dicarboxylic acid CAS Name: 2-[4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-5,7-dicarboxylic acid IUPAC Name: 2-[4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-5,7-dicarboxylic acid Traditional Name: 2-[4-(3-heptadecyl-5-keto-2-pyrazolin-1-yl)phenyl]-1,3-benzothiazole-5,7-dicarboxylic acid Formula: C35H45N3O5S MolecularWeight: 619.8139

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=CC=C(C=C2)C3=NC4=CC(=CC(=C4S3)C(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=CC=C(C=C2)C3=NC4=CC(=CC(=C4S3)C(=O)O)C(=O)O

InChI

InChI=1S/C35H45N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-24-31(39)38(37-27)28-20-18-25(19-21-28)33-36-30-23-26(34(40)41)22-29(35(42)43)32(30)44-33/h18-23H,2-17,24H2,1H3,(H,40,41)(H,42,43)