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

C13H8N2S — CID 11521435

IUPAC4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole
SMILESC#Cc1ncccc1C#Cc1csc(C)n1
InChIInChI=1S/C13H8N2S/c1-3-13-11(5-4-8-14-13)6-7-12-9-16-10(2)15-12/h1,4-5,8-9H,2H3
InChIKeyMUGLKLPMORPOEB-UHFFFAOYSA-N
MW224.29 g/mol
LogP2.23
Rot. Bonds

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

4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 11521435) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID11521435
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Name4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole
SMILESC#Cc1ncccc1C#Cc1csc(C)n1
InChIInChI=1S/C13H8N2S/c1-3-13-11(5-4-8-14-13)6-7-12-9-16-10(2)15-12/h1,4-5,8-9H,2H3
InChIKeyMUGLKLPMORPOEB-UHFFFAOYSA-N
XLogP2.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 52.23
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-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole (CID 11521435) is 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole is C#Cc1ncccc1C#Cc1csc(C)n1.
What is the InChIKey of 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is MUGLKLPMORPOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c1-3-13-11(5-4-8-14-13)6-7-12-9-16-10(2)15-12/h1,4-5,8-9H,2H3.
What are the key properties of 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 224.29 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethynyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 11521435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).