2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid

C16H9F2NO2S — CID 46313729

IUPAC2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2F)sc1-c1ccccc1F
InChIInChI=1S/C16H9F2NO2S/c17-11-7-3-1-5-9(11)14-13(16(20)21)19-15(22-14)10-6-2-4-8-12(10)18/h1-8H,(H,20,21)
InChIKeyYOKMRUCQEHANDR-UHFFFAOYSA-N
MW317.32 g/mol
LogP4.45
Rot. Bonds3

About 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid

2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 46313729) has the molecular formula C16H9F2NO2S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID46313729
Molecular FormulaC16H9F2NO2S
Molecular Weight317.32 g/mol
Exact Mass317.03
IUPAC Name2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2F)sc1-c1ccccc1F
InChIInChI=1S/C16H9F2NO2S/c17-11-7-3-1-5-9(11)14-13(16(20)21)19-15(22-14)10-6-2-4-8-12(10)18/h1-8H,(H,20,21)
InChIKeyYOKMRUCQEHANDR-UHFFFAOYSA-N
XLogP4.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid (CID 46313729) is 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(-c2ccccc2F)sc1-c1ccccc1F.
What is the InChIKey of 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YOKMRUCQEHANDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2NO2S/c17-11-7-3-1-5-9(11)14-13(16(20)21)19-15(22-14)10-6-2-4-8-12(10)18/h1-8H,(H,20,21).
What are the key properties of 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid?
2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46313729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).