[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid

C10H8BF2N3O3S — CID 168574463

IUPAC[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
SMILESO=C1CSC(=NN=Cc2ccc(B(O)O)c(F)c2F)N1
InChIInChI=1S/C10H8BF2N3O3S/c12-8-5(1-2-6(9(8)13)11(18)19)3-14-16-10-15-7(17)4-20-10/h1-3,18-19H,4H2,(H,15,16,17)
InChIKeySPLKIVMJZIDYLD-UHFFFAOYSA-N
MW299.07 g/mol
LogP-0.80
Rot. Bonds3

About [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid

[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid (PubChem CID 168574463) has the molecular formula C10H8BF2N3O3S and a molecular weight of 299.07 g/mol. Its IUPAC name is [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
PubChem CID168574463
Molecular FormulaC10H8BF2N3O3S
Molecular Weight299.07 g/mol
Exact Mass299.03
IUPAC Name[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
SMILESO=C1CSC(=NN=Cc2ccc(B(O)O)c(F)c2F)N1
InChIInChI=1S/C10H8BF2N3O3S/c12-8-5(1-2-6(9(8)13)11(18)19)3-14-16-10-15-7(17)4-20-10/h1-3,18-19H,4H2,(H,15,16,17)
InChIKeySPLKIVMJZIDYLD-UHFFFAOYSA-N
XLogP-0.80
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.07
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
CID 168574608
2-[(2,3-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576171
2-[(4-ethyl-2-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574383
2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574692
2-[(4-fluoro-2-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574388
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
2-[[4-(diethylamino)-2-hydroxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135463828
(2E)-2-[(E)-(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135666878
(2Z)-2-[(2,4,5-trimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135892890
2-[(5-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576126
2-[(3-bromo-4-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574626
2-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574836

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
The IUPAC name of [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid (CID 168574463) is [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid is O=C1CSC(=NN=Cc2ccc(B(O)O)c(F)c2F)N1.
What is the InChIKey of [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
The InChIKey is SPLKIVMJZIDYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BF2N3O3S/c12-8-5(1-2-6(9(8)13)11(18)19)3-14-16-10-15-7(17)4-20-10/h1-3,18-19H,4H2,(H,15,16,17).
What are the key properties of [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid has a molecular weight of 299.07 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 168574463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).