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

C11H5BrFNS — CID 11536470

IUPAC2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
SMILESFc1cccc(C#Cc2csc(Br)n2)c1
InChIInChI=1S/C11H5BrFNS/c12-11-14-10(7-15-11)5-4-8-2-1-3-9(13)6-8/h1-3,6-7H
InChIKeyXPOUXVRKZDTDJY-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.44
Rot. Bonds

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

2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole (PubChem CID 11536470) has the molecular formula C11H5BrFNS and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
PubChem CID11536470
Molecular FormulaC11H5BrFNS
Molecular Weight282.14 g/mol
Exact Mass280.93
IUPAC Name2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
SMILESFc1cccc(C#Cc2csc(Br)n2)c1
InChIInChI=1S/C11H5BrFNS/c12-11-14-10(7-15-11)5-4-8-2-1-3-9(13)6-8/h1-3,6-7H
InChIKeyXPOUXVRKZDTDJY-UHFFFAOYSA-N
XLogP3.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.44
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-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole (CID 11536470) is 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole is Fc1cccc(C#Cc2csc(Br)n2)c1.
What is the InChIKey of 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The InChIKey is XPOUXVRKZDTDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrFNS/c12-11-14-10(7-15-11)5-4-8-2-1-3-9(13)6-8/h1-3,6-7H.
What are the key properties of 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole has a molecular weight of 282.14 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 11536470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).