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

C12H10FN3O4S — CID 168619887

IUPAC2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(F)c2O)NC1=O
InChIInChI=1S/C12H10FN3O4S/c13-7-3-1-2-6(10(7)19)5-14-16-12-15-11(20)8(21-12)4-9(17)18/h1-3,5,8,19H,4H2,(H,17,18)(H,15,16,20)
InChIKeyWETMCNMFVXZMDK-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.93
Rot. Bonds4

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

2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168619887) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168619887
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(F)c2O)NC1=O
InChIInChI=1S/C12H10FN3O4S/c13-7-3-1-2-6(10(7)19)5-14-16-12-15-11(20)8(21-12)4-9(17)18/h1-3,5,8,19H,4H2,(H,17,18)(H,15,16,20)
InChIKeyWETMCNMFVXZMDK-UHFFFAOYSA-N
XLogP0.93
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168619887) is 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cccc(F)c2O)NC1=O.
What is the InChIKey of 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WETMCNMFVXZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c13-7-3-1-2-6(10(7)19)5-14-16-12-15-11(20)8(21-12)4-9(17)18/h1-3,5,8,19H,4H2,(H,17,18)(H,15,16,20).
What are the key properties of 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 311.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168619887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).