2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

C16H11FN2O3S — CID 11530019

IUPAC2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3ccc(F)nc3)cc2)n1
InChIInChI=1S/C16H11FN2O3S/c17-14-6-3-11(7-18-14)10-1-4-12(5-2-10)22-8-15-19-13(9-23-15)16(20)21/h1-7,9H,8H2,(H,20,21)
InChIKeyXXZJXFLPXBYHFE-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.62
Rot. Bonds5

About 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11530019) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11530019
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3ccc(F)nc3)cc2)n1
InChIInChI=1S/C16H11FN2O3S/c17-14-6-3-11(7-18-14)10-1-4-12(5-2-10)22-8-15-19-13(9-23-15)16(20)21/h1-7,9H,8H2,(H,20,21)
InChIKeyXXZJXFLPXBYHFE-UHFFFAOYSA-N
XLogP3.62
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 11530019) is 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(-c3ccc(F)nc3)cc2)n1.
What is the InChIKey of 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XXZJXFLPXBYHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-14-6-3-11(7-18-14)10-1-4-12(5-2-10)22-8-15-19-13(9-23-15)16(20)21/h1-7,9H,8H2,(H,20,21).
What are the key properties of 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-fluoro-3-pyridinyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11530019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).