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

C24H19BFNO5S — CID 46856190

IUPAC[2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2ccc(OCc3ccccc3B(O)O)cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H19BFNO5S/c26-19-9-5-17(6-10-19)14-27-23(28)22(33-24(27)29)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
InChIKeyMKANCOKRJPTBKD-XKZIYDEJSA-N
MW463.30 g/mol
LogP3.32
Rot. Bonds7

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

[2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid (PubChem CID 46856190) has the molecular formula C24H19BFNO5S and a molecular weight of 463.30 g/mol. Its IUPAC name is [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
PubChem CID46856190
Molecular FormulaC24H19BFNO5S
Molecular Weight463.30 g/mol
Exact Mass463.11
IUPAC Name[2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2ccc(OCc3ccccc3B(O)O)cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H19BFNO5S/c26-19-9-5-17(6-10-19)14-27-23(28)22(33-24(27)29)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
InChIKeyMKANCOKRJPTBKD-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668098
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
[4-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CID 46853944
(5Z)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6534028
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126113520
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2720008
(5E)-3-[(4-fluorophenyl)methyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663893
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11591091
(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376606
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3986527
(5E)-3-[(2-fluorophenyl)methyl]-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 17272541
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666146

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid (CID 46856190) is [2-[[4-[(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 [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid is O=C1S/C(=C\c2ccc(OCc3ccccc3B(O)O)cc2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
The InChIKey is MKANCOKRJPTBKD-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H19BFNO5S/c26-19-9-5-17(6-10-19)14-27-23(28)22(33-24(27)29)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)25(30)31/h1-13,30-31H,14-15H2/b22-13-.
What are the key properties of [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid?
[2-[[4-[(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 [2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 46856190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).