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

C24H20BFN2O4S — CID 56666437

IUPAC[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2ccc(NCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H20BFN2O4S/c26-20-9-3-18(4-10-20)15-28-23(29)22(33-24(28)30)13-16-5-11-21(12-6-16)27-14-17-1-7-19(8-2-17)25(31)32/h1-13,27,31-32H,14-15H2/b22-13-
InChIKeyAIDZXEMDYPDCTD-XKZIYDEJSA-N
MW462.31 g/mol
LogP3.35
Rot. Bonds7

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

[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid (PubChem CID 56666437) has the molecular formula C24H20BFN2O4S and a molecular weight of 462.31 g/mol. Its IUPAC name is [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid
PubChem CID56666437
Molecular FormulaC24H20BFN2O4S
Molecular Weight462.31 g/mol
Exact Mass462.12
IUPAC Name[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2ccc(NCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H20BFN2O4S/c26-20-9-3-18(4-10-20)15-28-23(29)22(33-24(28)30)13-16-5-11-21(12-6-16)27-14-17-1-7-19(8-2-17)25(31)32/h1-13,27,31-32H,14-15H2/b22-13-
InChIKeyAIDZXEMDYPDCTD-XKZIYDEJSA-N
XLogP3.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 53.35
H-Bond Donors ≤ 53
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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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
[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]phenyl]boronic acid
CID 171350868
[4-[(4-fluorophenyl)methylamino]phenyl]boronic acid
CID 165354988
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2298912
[2-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CID 46856190
N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 18773378
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229060
(5E)-3-[(4-fluorophenyl)methyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663893
(5Z)-5-[(3-aminophenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73356429
[4-[(4-formylanilino)methyl]phenyl]boronic acid
CID 125469680
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 27409969
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231275

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]anilino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid (CID 56666437) is [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]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]anilino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid is O=C1S/C(=C\c2ccc(NCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid?
The InChIKey is AIDZXEMDYPDCTD-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H20BFN2O4S/c26-20-9-3-18(4-10-20)15-28-23(29)22(33-24(28)30)13-16-5-11-21(12-6-16)27-14-17-1-7-19(8-2-17)25(31)32/h1-13,27,31-32H,14-15H2/b22-13-.
What are the key properties of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid?
[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]anilino]methyl]phenyl]boronic acid has a molecular weight of 462.31 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]anilino]methyl]phenyl]boronic acid is sourced from PubChem (CID 56666437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).