2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H8F2N4O3S — CID 168621539

IUPAC2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESN#Cc1ccc(F)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c1F
InChIInChI=1S/C13H8F2N4O3S/c14-8-2-1-6(4-16)11(15)7(8)5-17-19-13-18-12(22)9(23-13)3-10(20)21/h1-2,5,9H,3H2,(H,20,21)(H,18,19,22)
InChIKeyHHTWLCOYBNJSSX-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.23
Rot. Bonds4

About 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621539) has the molecular formula C13H8F2N4O3S and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621539
Molecular FormulaC13H8F2N4O3S
Molecular Weight338.30 g/mol
Exact Mass338.03
IUPAC Name2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESN#Cc1ccc(F)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c1F
InChIInChI=1S/C13H8F2N4O3S/c14-8-2-1-6(4-16)11(15)7(8)5-17-19-13-18-12(22)9(23-13)3-10(20)21/h1-2,5,9H,3H2,(H,20,21)(H,18,19,22)
InChIKeyHHTWLCOYBNJSSX-UHFFFAOYSA-N
XLogP1.23
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622576
2-[2-[(2-fluoro-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620018
2-[2-[(2-borono-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619842
2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621269
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[2-[(2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619864
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622113
2-[2-[(4-fluoro-3,5-diiodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620877
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[2-[[4-(4-chlorophenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620010

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621539) is 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is N#Cc1ccc(F)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c1F.
What is the InChIKey of 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is HHTWLCOYBNJSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O3S/c14-8-2-1-6(4-16)11(15)7(8)5-17-19-13-18-12(22)9(23-13)3-10(20)21/h1-2,5,9H,3H2,(H,20,21)(H,18,19,22).
What are the key properties of 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 338.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).