2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid

C12H6FNO2S — CID 67111021

IUPAC2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C12H6FNO2S/c13-9-4-1-8(2-5-9)3-6-11-14-7-10(17-11)12(15)16/h1-2,4-5,7H,(H,15,16)
InChIKeyAVBYJKFJRRKYEG-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.38
Rot. Bonds1

About 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid

2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 67111021) has the molecular formula C12H6FNO2S and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
PubChem CID67111021
Molecular FormulaC12H6FNO2S
Molecular Weight247.25 g/mol
Exact Mass247.01
IUPAC Name2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C12H6FNO2S/c13-9-4-1-8(2-5-9)3-6-11-14-7-10(17-11)12(15)16/h1-2,4-5,7H,(H,15,16)
InChIKeyAVBYJKFJRRKYEG-UHFFFAOYSA-N
XLogP2.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid (CID 67111021) is 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C#Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is AVBYJKFJRRKYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FNO2S/c13-9-4-1-8(2-5-9)3-6-11-14-7-10(17-11)12(15)16/h1-2,4-5,7H,(H,15,16).
What are the key properties of 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67111021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).