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

C13H9FN4O3S — CID 168622576

IUPAC2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESN#Cc1cccc(F)c1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C13H9FN4O3S/c14-9-3-1-2-7(5-15)8(9)6-16-18-13-17-12(21)10(22-13)4-11(19)20/h1-3,6,10H,4H2,(H,19,20)(H,17,18,21)
InChIKeyYYJJVRBJXALYIH-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.09
Rot. Bonds4

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

2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622576) has the molecular formula C13H9FN4O3S and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622576
Molecular FormulaC13H9FN4O3S
Molecular Weight320.31 g/mol
Exact Mass320.04
IUPAC Name2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESN#Cc1cccc(F)c1C=NN=C1NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C13H9FN4O3S/c14-9-3-1-2-7(5-15)8(9)6-16-18-13-17-12(21)10(22-13)4-11(19)20/h1-3,6,10H,4H2,(H,19,20)(H,17,18,21)
InChIKeyYYJJVRBJXALYIH-UHFFFAOYSA-N
XLogP1.09
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.09
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-[(3-cyano-2,6-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621539
2-[2-[(2-fluoro-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620018
2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619785
2-[2-[(2-borono-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619842
2-[(2Z,5R)-2-[(Z)-(2,6-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136678535
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[2-[(6-chloro-2,3-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619963
2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620794
2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620372
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620377

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622576) is 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is N#Cc1cccc(F)c1C=NN=C1NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YYJJVRBJXALYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3S/c14-9-3-1-2-7(5-15)8(9)6-16-18-13-17-12(21)10(22-13)4-11(19)20/h1-3,6,10H,4H2,(H,19,20)(H,17,18,21).
What are the key properties of 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 320.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).