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

C12H5F2NO2S — CID 58227427

IUPAC2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C#Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C12H5F2NO2S/c13-8-3-7(4-9(14)5-8)1-2-11-15-6-10(18-11)12(16)17/h3-6H,(H,16,17)
InChIKeyMQWOAEXRWZXJMF-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.52
Rot. Bonds1

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

2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 58227427) has the molecular formula C12H5F2NO2S and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
PubChem CID58227427
Molecular FormulaC12H5F2NO2S
Molecular Weight265.24 g/mol
Exact Mass265.00
IUPAC Name2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C#Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C12H5F2NO2S/c13-8-3-7(4-9(14)5-8)1-2-11-15-6-10(18-11)12(16)17/h3-6H,(H,16,17)
InChIKeyMQWOAEXRWZXJMF-UHFFFAOYSA-N
XLogP2.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.52
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-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid (CID 58227427) is 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C#Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MQWOAEXRWZXJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F2NO2S/c13-8-3-7(4-9(14)5-8)1-2-11-15-6-10(18-11)12(16)17/h3-6H,(H,16,17).
What are the key properties of 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58227427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).