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

C13H11FIN3O4S — CID 168622439

IUPAC2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1c(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc(I)c1F
InChIInChI=1S/C13H11FIN3O4S/c1-22-11-6(2-3-7(15)10(11)14)5-16-18-13-17-12(21)8(23-13)4-9(19)20/h2-3,5,8H,4H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyHYBRSPBARSWPTD-UHFFFAOYSA-N
MW451.22 g/mol
LogP1.84
Rot. Bonds5

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

2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622439) has the molecular formula C13H11FIN3O4S and a molecular weight of 451.22 g/mol. Its IUPAC name is 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622439
Molecular FormulaC13H11FIN3O4S
Molecular Weight451.22 g/mol
Exact Mass450.95
IUPAC Name2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1c(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc(I)c1F
InChIInChI=1S/C13H11FIN3O4S/c1-22-11-6(2-3-7(15)10(11)14)5-16-18-13-17-12(21)8(23-13)4-9(19)20/h2-3,5,8H,4H2,1H3,(H,19,20)(H,17,18,21)
InChIKeyHYBRSPBARSWPTD-UHFFFAOYSA-N
XLogP1.84
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[4-oxo-2-[(2,4,6-trifluoro-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168621269
2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620794
2-[2-[(2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619864
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[2-[(4-fluoro-3,5-diiodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620877
2-[2-[(4-bromo-2-fluoro-5-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622563
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-[(2-borono-4,5-difluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622554
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622113

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622439) is 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1c(C=NN=C2NC(=O)C(CC(=O)O)S2)ccc(I)c1F.
What is the InChIKey of 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is HYBRSPBARSWPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FIN3O4S/c1-22-11-6(2-3-7(15)10(11)14)5-16-18-13-17-12(21)8(23-13)4-9(19)20/h2-3,5,8H,4H2,1H3,(H,19,20)(H,17,18,21).
What are the key properties of 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 451.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluoro-4-iodo-2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).