Basic information
- CAS
5497-52-9- Standard SMILES
COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC(=O)O- InChIKey
XFPKIWIILOFYRR-OVCLIPMQSA-N- Molecular formula
- C19H14BrClN2O5S
- Average molar mass
- 497.7 g/mol
- Monoisotopic mass
- 495.94953
Names & identifiers
- Preferred name
- Calcium copper (ethylenedinitrilo)tetraacetate
- IUPAC
- 2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
Names & synonyms
EINECS 226-832-6Calcium copper (ethylenedinitrilo)tetraacetateAcetic acid, (ethylenedinitrilo)tetra-, calcium copper salt (1:1:1)Calcium ((N,N'-ethylenebis(N-(carboxymethyl)glycinato))(4-)-N,N',O,O',ON,ON')cuprate(2-)5497-52-9
Database identifiers
- CAS
5497-52-9- PubChem CID
- 136192515
- EC Number
- 226-832-6
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 684
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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