4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole

C11H7BrN2S — CID 11701860

IUPAC4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cncc(Br)c2)cs1
InChIInChI=1S/C11H7BrN2S/c1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9/h4-7H,1H3
InChIKeySLLMZMSYBFFSLX-UHFFFAOYSA-N
MW279.16 g/mol
LogP3.01
Rot. Bonds

About 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole

4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 11701860) has the molecular formula C11H7BrN2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID11701860
Molecular FormulaC11H7BrN2S
Molecular Weight279.16 g/mol
Exact Mass277.95
IUPAC Name4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cncc(Br)c2)cs1
InChIInChI=1S/C11H7BrN2S/c1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9/h4-7H,1H3
InChIKeySLLMZMSYBFFSLX-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
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 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole (CID 11701860) is 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cncc(Br)c2)cs1.
What is the InChIKey of 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is SLLMZMSYBFFSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2S/c1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9/h4-7H,1H3.
What are the key properties of 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 279.16 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 11701860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).