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

C12H9F2N3O5S — CID 168621244

IUPAC2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(F)c(O)c(F)c2O)NC1=O
InChIInChI=1S/C12H9F2N3O5S/c13-5-1-4(9(20)8(14)10(5)21)3-15-17-12-16-11(22)6(23-12)2-7(18)19/h1,3,6,20-21H,2H2,(H,18,19)(H,16,17,22)
InChIKeyTUGKAYUDDJVDOI-UHFFFAOYSA-N
MW345.28 g/mol
LogP0.77
Rot. Bonds4

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

2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621244) has the molecular formula C12H9F2N3O5S and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621244
Molecular FormulaC12H9F2N3O5S
Molecular Weight345.28 g/mol
Exact Mass345.02
IUPAC Name2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc(F)c(O)c(F)c2O)NC1=O
InChIInChI=1S/C12H9F2N3O5S/c13-5-1-4(9(20)8(14)10(5)21)3-15-17-12-16-11(22)6(23-12)2-7(18)19/h1,3,6,20-21H,2H2,(H,18,19)(H,16,17,22)
InChIKeyTUGKAYUDDJVDOI-UHFFFAOYSA-N
XLogP0.77
TPSA131.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621244) is 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cc(F)c(O)c(F)c2O)NC1=O.
What is the InChIKey of 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is TUGKAYUDDJVDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O5S/c13-5-1-4(9(20)8(14)10(5)21)3-15-17-12-16-11(22)6(23-12)2-7(18)19/h1,3,6,20-21H,2H2,(H,18,19)(H,16,17,22).
What are the key properties of 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 345.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).