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

C25H21BFNO6S — CID 171350868

IUPAC[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(B(O)O)cc1
InChIInChI=1S/C25H21BFNO6S/c1-33-22-12-18(6-11-21(22)34-15-17-2-7-19(8-3-17)26(31)32)13-23-24(29)28(25(30)35-23)14-16-4-9-20(27)10-5-16/h2-13,31-32H,14-15H2,1H3/b23-13-
InChIKeyZRDLANLCYCSUJP-QRVIBDJDSA-N
MW493.32 g/mol
LogP3.33
Rot. Bonds8

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

[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid (PubChem CID 171350868) has the molecular formula C25H21BFNO6S and a molecular weight of 493.32 g/mol. Its IUPAC name is [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid
PubChem CID171350868
Molecular FormulaC25H21BFNO6S
Molecular Weight493.32 g/mol
Exact Mass493.12
IUPAC Name[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid
SMILESCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(B(O)O)cc1
InChIInChI=1S/C25H21BFNO6S/c1-33-22-12-18(6-11-21(22)34-15-17-2-7-19(8-3-17)26(31)32)13-23-24(29)28(25(30)35-23)14-16-4-9-20(27)10-5-16/h2-13,31-32H,14-15H2,1H3/b23-13-
InChIKeyZRDLANLCYCSUJP-QRVIBDJDSA-N
XLogP3.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]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

[4-[[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CID 46853944
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126082051
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3986527
ethyl 2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2261442
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231275
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822
5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3595300
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663933
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6263293
(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124662890
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607
2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 126281338

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid (CID 171350868) is [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid is COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid?
The InChIKey is ZRDLANLCYCSUJP-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H21BFNO6S/c1-33-22-12-18(6-11-21(22)34-15-17-2-7-19(8-3-17)26(31)32)13-23-24(29)28(25(30)35-23)14-16-4-9-20(27)10-5-16/h2-13,31-32H,14-15H2,1H3/b23-13-.
What are the key properties of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid?
[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid has a molecular weight of 493.32 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 171350868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).