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

C24H19BFNO5S — CID 46853943

IUPAC[3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2cccc(OCc3cccc(B(O)O)c3)c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H19BFNO5S/c26-20-9-7-16(8-10-20)14-27-23(28)22(33-24(27)29)13-17-3-2-6-21(12-17)32-15-18-4-1-5-19(11-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
InChIKeyJNLJEDZZDOOZJQ-XKZIYDEJSA-N
MW463.30 g/mol
LogP3.32
Rot. Bonds7

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

[3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid (PubChem CID 46853943) has the molecular formula C24H19BFNO5S and a molecular weight of 463.30 g/mol. Its IUPAC name is [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
PubChem CID46853943
Molecular FormulaC24H19BFNO5S
Molecular Weight463.30 g/mol
Exact Mass463.11
IUPAC Name[3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2cccc(OCc3cccc(B(O)O)c3)c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H19BFNO5S/c26-20-9-7-16(8-10-20)14-27-23(28)22(33-24(27)29)13-17-3-2-6-21(12-17)32-15-18-4-1-5-19(11-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
InChIKeyJNLJEDZZDOOZJQ-XKZIYDEJSA-N
XLogP3.32
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid (CID 46853943) is [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid is O=C1S/C(=C\c2cccc(OCc3cccc(B(O)O)c3)c2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
The InChIKey is JNLJEDZZDOOZJQ-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19BFNO5S/c26-20-9-7-16(8-10-20)14-27-23(28)22(33-24(27)29)13-17-3-2-6-21(12-17)32-15-18-4-1-5-19(11-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-.
What are the key properties of [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
[3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid has a molecular weight of 463.30 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 46853943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).