Basic information
- CAS
430442-66-3- Standard SMILES
COc1cc(C=C2SC(=O)N(Cc3ccccc3)C2=O)c(Br)cc1OCC(=O)O- InChIKey
XUZWRXUTXIARES-UHFFFAOYSA-N- Molecular formula
- C20H16BrNO6S
- Average molar mass
- 478.3 g/mol
- Monoisotopic mass
- 476.98817
Names & identifiers
- Preferred name
- 2-[4-[(3-Benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
- IUPAC
- 2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy]acetic acid
- English name
- {4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy}acetic acid
- Molecular formula
- C20H16BrNO6S
- Molecular weight
- 478.31
Names & synonyms
{4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy}acetic acid{4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-5-bromo-2-methoxyphenoxy}acetic acidAcetic acid, 2-[5-bromo-4-[[2,4-dioxo-3-(phenylmethyl)-5-thiazolidinylidene]methyl]-2-methoxyphenoxy]-
Database identifiers
- CAS
430442-66-3- PubChem CID
- 2905532
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 665
Physicochemical properties
- Boiling point
- 646.1 · 646.1±65.0 °C(Predicted)
- Density
- 1.628 · 1.628±0.06 g/cm3(Predicted)
- pka
- 3.03 · 3.03±0.10(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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