2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole

C11H6FNS — CID 52919581

IUPAC2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole
SMILES[18F]c1nc(C#Cc2ccccc2)cs1
InChIInChI=1S/C11H6FNS/c12-11-13-10(8-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H/i12-1
InChIKeyRTSSDOUVTZLNLE-DWSYCVKZSA-N
MW202.24 g/mol
LogP2.68
Rot. Bonds

About 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole

2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole (PubChem CID 52919581) has the molecular formula C11H6FNS and a molecular weight of 202.24 g/mol. Its IUPAC name is 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole
PubChem CID52919581
Molecular FormulaC11H6FNS
Molecular Weight202.24 g/mol
Exact Mass202.02
IUPAC Name2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole
SMILES[18F]c1nc(C#Cc2ccccc2)cs1
InChIInChI=1S/C11H6FNS/c12-11-13-10(8-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H/i12-1
InChIKeyRTSSDOUVTZLNLE-DWSYCVKZSA-N
XLogP2.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole?
The IUPAC name of 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole (CID 52919581) is 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole.
What is the SMILES notation for 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole?
The canonical SMILES for 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole is [18F]c1nc(C#Cc2ccccc2)cs1.
What is the InChIKey of 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole?
The InChIKey is RTSSDOUVTZLNLE-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H6FNS/c12-11-13-10(8-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H/i12-1.
What are the key properties of 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole?
2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole has a molecular weight of 202.24 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18F)fluoro-4-(2-phenylethynyl)-1,3-thiazole is sourced from PubChem (CID 52919581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).