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

C13H10F3N3O4S — CID 168621269

IUPAC2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1c(F)cc(F)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c1F
InChIInChI=1S/C13H10F3N3O4S/c1-23-11-7(15)2-6(14)5(10(11)16)4-17-19-13-18-12(22)8(24-13)3-9(20)21/h2,4,8H,3H2,1H3,(H,20,21)(H,18,19,22)
InChIKeyUXQFPXJMNFPAKS-UHFFFAOYSA-N
MW361.30 g/mol
LogP1.51
Rot. Bonds5

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

2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621269) has the molecular formula C13H10F3N3O4S and a molecular weight of 361.30 g/mol. Its IUPAC name is 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621269
Molecular FormulaC13H10F3N3O4S
Molecular Weight361.30 g/mol
Exact Mass361.03
IUPAC Name2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1c(F)cc(F)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c1F
InChIInChI=1S/C13H10F3N3O4S/c1-23-11-7(15)2-6(14)5(10(11)16)4-17-19-13-18-12(22)8(24-13)3-9(20)21/h2,4,8H,3H2,1H3,(H,20,21)(H,18,19,22)
InChIKeyUXQFPXJMNFPAKS-UHFFFAOYSA-N
XLogP1.51
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 51.51
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-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622439
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622113
2-[2-[(2-bromo-6-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620109
2-[2-[(2-hydroxy-7-methoxynaphthalen-1-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621911
2-[2-[(2-hydroxy-4-methoxy-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622010
2-[2-[(2,4-difluoro-5-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620798
2-[2-[(2-hydroxy-5-methoxy-3,6-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620620
2-[2-[(3,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619747
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168621269) is 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is COc1c(F)cc(F)c(C=NN=C2NC(=O)C(CC(=O)O)S2)c1F.
What is the InChIKey of 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is UXQFPXJMNFPAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4S/c1-23-11-7(15)2-6(14)5(10(11)16)4-17-19-13-18-12(22)8(24-13)3-9(20)21/h2,4,8H,3H2,1H3,(H,20,21)(H,18,19,22).
What are the key properties of 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 361.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).