[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid

C24H21BFNO5S — CID 53363239

IUPAC[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid
SMILESO=C1SC(Cc2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H21BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-12,22,30-31H,13-15H2
InChIKeyKLJGQHDPLGRYKK-UHFFFAOYSA-N
MW465.31 g/mol
LogP2.89
Rot. Bonds8

About [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid

[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid (PubChem CID 53363239) has the molecular formula C24H21BFNO5S and a molecular weight of 465.31 g/mol. Its IUPAC name is [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid
PubChem CID53363239
Molecular FormulaC24H21BFNO5S
Molecular Weight465.31 g/mol
Exact Mass465.12
IUPAC Name[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid
SMILESO=C1SC(Cc2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H21BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-12,22,30-31H,13-15H2
InChIKeyKLJGQHDPLGRYKK-UHFFFAOYSA-N
XLogP2.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid (CID 53363239) is [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid is O=C1SC(Cc2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid?
The InChIKey is KLJGQHDPLGRYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-12,22,30-31H,13-15H2.
What are the key properties of [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid?
[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid has a molecular weight of 465.31 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 53363239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).