2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H12FN3O3S — CID 135713834

IUPAC2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N\N=C1/NC(=O)C(CC(=O)O)S1)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-7(8-2-4-9(14)5-3-8)16-17-13-15-12(20)10(21-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,15,17,20)/b16-7+
InChIKeyWOFDVIFOEBBBDH-FRKPEAEDSA-N
MW309.32 g/mol
LogP1.61
Rot. Bonds4

About 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135713834) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135713834
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N\N=C1/NC(=O)C(CC(=O)O)S1)c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-7(8-2-4-9(14)5-3-8)16-17-13-15-12(20)10(21-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,15,17,20)/b16-7+
InChIKeyWOFDVIFOEBBBDH-FRKPEAEDSA-N
XLogP1.61
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135713834) is 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N\N=C1/NC(=O)C(CC(=O)O)S1)c1ccc(F)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WOFDVIFOEBBBDH-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-7(8-2-4-9(14)5-3-8)16-17-13-15-12(20)10(21-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,15,17,20)/b16-7+.
What are the key properties of 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135713834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).