2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C12H10BF2N3O5S — CID 168622554

IUPAC2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(F)c(F)cc2B(O)O)NC1=O
InChIInChI=1S/C12H10BF2N3O5S/c14-7-1-5(6(13(22)23)2-8(7)15)4-16-18-12-17-11(21)9(24-12)3-10(19)20/h1-2,4,9,22-23H,3H2,(H,19,20)(H,17,18,21)
InChIKeyMEZBBZRXVXDHPK-UHFFFAOYSA-N
MW357.10 g/mol
LogP-0.96
Rot. Bonds5

About 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622554) has the molecular formula C12H10BF2N3O5S and a molecular weight of 357.10 g/mol. Its IUPAC name is 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622554
Molecular FormulaC12H10BF2N3O5S
Molecular Weight357.10 g/mol
Exact Mass357.04
IUPAC Name2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(F)c(F)cc2B(O)O)NC1=O
InChIInChI=1S/C12H10BF2N3O5S/c14-7-1-5(6(13(22)23)2-8(7)15)4-16-18-12-17-11(21)9(24-12)3-10(19)20/h1-2,4,9,22-23H,3H2,(H,19,20)(H,17,18,21)
InChIKeyMEZBBZRXVXDHPK-UHFFFAOYSA-N
XLogP-0.96
TPSA131.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.10
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[2-[(2,4-difluoro-5-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620798
2-[2-[(2-borono-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619842
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
2-[2-[(2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619864
2-[2-[(4-borono-3-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620092
2-[2-[[4-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622377
2-[2-[(2-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619731
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[2-[[5-methyl-2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620898
2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622563
2-[2-[(4-fluoro-3,5-diiodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620877
2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619906

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622554) is 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cc(F)c(F)cc2B(O)O)NC1=O.
What is the InChIKey of 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is MEZBBZRXVXDHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BF2N3O5S/c14-7-1-5(6(13(22)23)2-8(7)15)4-16-18-12-17-11(21)9(24-12)3-10(19)20/h1-2,4,9,22-23H,3H2,(H,19,20)(H,17,18,21).
What are the key properties of 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 357.10 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).