Basic information
- CAS
65072-44-8- Standard SMILES
CC1=NN(CO)C(=O)[C@@H]1N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1- InChIKey
NFEAQDWXZVXKFY-OAHLLOKOSA-N- Molecular formula
- C19H17N5O5S2
- Average molar mass
- 459.5 g/mol
- Monoisotopic mass
- 459.06711101
Names & identifiers
- Preferred name
- 2-[4-[[(4R)-1-(hydroxymethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
- IUPAC
- 2-[4-[[(4R)-1-(hydroxymethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Names & synonyms
2-(4-((1-(Hydroxymethyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)phenyl)-6-methylbenzothiazole-7-sulphonic acid, compound with 2,2',2''-nitrilotris(ethanol) (1:1)
Database identifiers
- CAS
65072-44-8- PubChem CID
- 3085307
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 852
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…