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

C17H13BFNO4S — CID 53324519

IUPAC[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2cccc(B(O)O)c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H13BFNO4S/c19-14-6-4-11(5-7-14)10-20-16(21)15(25-17(20)22)9-12-2-1-3-13(8-12)18(23)24/h1-9,23-24H,10H2/b15-9-
InChIKeyDXZWRALNNQXYHE-DHDCSXOGSA-N
MW357.17 g/mol
LogP1.74
Rot. Bonds4

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

[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid (PubChem CID 53324519) has the molecular formula C17H13BFNO4S and a molecular weight of 357.17 g/mol. Its IUPAC name is [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid
PubChem CID53324519
Molecular FormulaC17H13BFNO4S
Molecular Weight357.17 g/mol
Exact Mass357.06
IUPAC Name[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid
SMILESO=C1S/C(=C\c2cccc(B(O)O)c2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H13BFNO4S/c19-14-6-4-11(5-7-14)10-20-16(21)15(25-17(20)22)9-12-2-1-3-13(8-12)18(23)24/h1-9,23-24H,10H2/b15-9-
InChIKeyDXZWRALNNQXYHE-DHDCSXOGSA-N
XLogP1.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid?
The IUPAC name of [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid (CID 53324519) is [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid is O=C1S/C(=C\c2cccc(B(O)O)c2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid?
The InChIKey is DXZWRALNNQXYHE-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H13BFNO4S/c19-14-6-4-11(5-7-14)10-20-16(21)15(25-17(20)22)9-12-2-1-3-13(8-12)18(23)24/h1-9,23-24H,10H2/b15-9-.
What are the key properties of [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid?
[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid has a molecular weight of 357.17 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 53324519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).