2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole

C12H10N2S — CID 11615445

IUPAC2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole
SMILESCc1nc(C#Cc2cccnc2)c(C)s1
InChIInChI=1S/C12H10N2S/c1-9-12(14-10(2)15-9)6-5-11-4-3-7-13-8-11/h3-4,7-8H,1-2H3
InChIKeyJDFSJBMBMZRXML-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.55
Rot. Bonds

About 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole

2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole (PubChem CID 11615445) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole.

Molecular Properties

Compound Name2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole
PubChem CID11615445
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole
SMILESCc1nc(C#Cc2cccnc2)c(C)s1
InChIInChI=1S/C12H10N2S/c1-9-12(14-10(2)15-9)6-5-11-4-3-7-13-8-11/h3-4,7-8H,1-2H3
InChIKeyJDFSJBMBMZRXML-UHFFFAOYSA-N
XLogP2.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.55
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 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole?
The IUPAC name of 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole (CID 11615445) is 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole.
What is the SMILES notation for 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole?
The canonical SMILES for 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole is Cc1nc(C#Cc2cccnc2)c(C)s1.
What is the InChIKey of 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole?
The InChIKey is JDFSJBMBMZRXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c1-9-12(14-10(2)15-9)6-5-11-4-3-7-13-8-11/h3-4,7-8H,1-2H3.
What are the key properties of 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole?
2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole has a molecular weight of 214.29 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(2-pyridin-3-ylethynyl)-1,3-thiazole is sourced from PubChem (CID 11615445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).