2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

C13H10F3N3O3S — CID 135500892

IUPAC2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C13H10F3N3O3S/c14-13(15,16)8-3-1-2-7(4-8)6-17-19-12-18-11(22)9(23-12)5-10(20)21/h1-4,6,9H,5H2,(H,20,21)(H,18,19,22)/b17-6+
InChIKeyAYKKHBDSONULFU-UBKPWBPPSA-N
MW345.30 g/mol
LogP2.10
Rot. Bonds4

About 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135500892) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135500892
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC Name2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C13H10F3N3O3S/c14-13(15,16)8-3-1-2-7(4-8)6-17-19-12-18-11(22)9(23-12)5-10(20)21/h1-4,6,9H,5H2,(H,20,21)(H,18,19,22)/b17-6+
InChIKeyAYKKHBDSONULFU-UBKPWBPPSA-N
XLogP2.10
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.10
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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Related Compounds

2-((E)-4-oxo-2-((E)-((E)-3-phenylallylidene)hydrazono)thiazolidin-5-yl)acetic acid
CID 135521421
sodium 2-((E)-4-oxo-2-((E)-((E)-3-phenylallylidene)hydrazono)thiazolidin-5-yl)acetate
CID 86261528
2-[(2Z)-2-[(E)-(2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136179192
2-((E)-2-((E)-benzylidenehydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135411785
2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136927775
2-[(2Z)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135473165
(2-{[1-(4-Fluorophenyl)ethylidene]hydrazono}-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl)acetic acid
CID 135713834
{2-[(2-Fluorobenzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135479698
(4-Oxo-2-[(2E)-2-[(2E)-3-phenylprop-2-EN-1-ylidene]hydrazino]-4,5-dihydro-1,3-thiazol-5-YL)acetic acid
CID 137221025
{2-[(4-Fluorobenzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470698
2-[(2Z)-2-[(Z)-(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137281578
2-[(2Z)-2-[(4-tert-butyl-3-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137281579

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 135500892) is 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/c2cccc(C(F)(F)F)c2)NC1=O.
What is the InChIKey of 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AYKKHBDSONULFU-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H10F3N3O3S/c14-13(15,16)8-3-1-2-7(4-8)6-17-19-12-18-11(22)9(23-12)5-10(20)21/h1-4,6,9H,5H2,(H,20,21)(H,18,19,22)/b17-6+.
What are the key properties of 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 345.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-oxo-2-[(E)-[3-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135500892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).