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

C13H6FNS — CID 11550377

IUPAC2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
SMILESC#Cc1nc(C#Cc2cccc(F)c2)cs1
InChIInChI=1S/C13H6FNS/c1-2-13-15-12(9-16-13)7-6-10-4-3-5-11(14)8-10/h1,3-5,8-9H
InChIKeySECGPKGEFXVRQQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.66
Rot. Bonds

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

2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole (PubChem CID 11550377) has the molecular formula C13H6FNS and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
PubChem CID11550377
Molecular FormulaC13H6FNS
Molecular Weight227.26 g/mol
Exact Mass227.02
IUPAC Name2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
SMILESC#Cc1nc(C#Cc2cccc(F)c2)cs1
InChIInChI=1S/C13H6FNS/c1-2-13-15-12(9-16-13)7-6-10-4-3-5-11(14)8-10/h1,3-5,8-9H
InChIKeySECGPKGEFXVRQQ-UHFFFAOYSA-N
XLogP2.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.66
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-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole (CID 11550377) is 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole is C#Cc1nc(C#Cc2cccc(F)c2)cs1.
What is the InChIKey of 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The InChIKey is SECGPKGEFXVRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6FNS/c1-2-13-15-12(9-16-13)7-6-10-4-3-5-11(14)8-10/h1,3-5,8-9H.
What are the key properties of 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole has a molecular weight of 227.26 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 11550377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).