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

C10H9BFN3O3S — CID 168574608

IUPAC[4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
SMILESO=C1CSC(=NN=Cc2cc(F)ccc2B(O)O)N1
InChIInChI=1S/C10H9BFN3O3S/c12-7-1-2-8(11(17)18)6(3-7)4-13-15-10-14-9(16)5-19-10/h1-4,17-18H,5H2,(H,14,15,16)
InChIKeyKVMHEICDGJLFER-UHFFFAOYSA-N
MW281.08 g/mol
LogP-0.94
Rot. Bonds3

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

[4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid (PubChem CID 168574608) has the molecular formula C10H9BFN3O3S and a molecular weight of 281.08 g/mol. Its IUPAC name is [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
PubChem CID168574608
Molecular FormulaC10H9BFN3O3S
Molecular Weight281.08 g/mol
Exact Mass281.04
IUPAC Name[4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
SMILESO=C1CSC(=NN=Cc2cc(F)ccc2B(O)O)N1
InChIInChI=1S/C10H9BFN3O3S/c12-7-1-2-8(11(17)18)6(3-7)4-13-15-10-14-9(16)5-19-10/h1-4,17-18H,5H2,(H,14,15,16)
InChIKeyKVMHEICDGJLFER-UHFFFAOYSA-N
XLogP-0.94
TPSA94.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.08
LogP ≤ 5-0.94
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

[2,3-difluoro-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid
CID 168574463
2-[(5-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576126
2-[(4-fluoro-2-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574388
2-[[2-(difluoromethoxy)-5-fluorophenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574571
2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137319883
(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-[(4-ethyl-2-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574383
(2E)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135890207
2-[(2,3-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576171
2-[(2-chloro-3,5-dimethylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576582
(2Z)-2-[(E)-(2-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135615495

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
The IUPAC name of [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid (CID 168574608) is [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid is O=C1CSC(=NN=Cc2cc(F)ccc2B(O)O)N1.
What is the InChIKey of [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
The InChIKey is KVMHEICDGJLFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BFN3O3S/c12-7-1-2-8(11(17)18)6(3-7)4-13-15-10-14-9(16)5-19-10/h1-4,17-18H,5H2,(H,14,15,16).
What are the key properties of [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid?
[4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid has a molecular weight of 281.08 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 168574608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).