2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole

C16H11N3S — CID 10039170

IUPAC2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIInChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-4-13-5-7-16(18-9-13)14-3-2-8-17-10-14/h2-3,5,7-11H,1H3
InChIKeyPTKUANYKLGZFAX-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.31
Rot. Bonds1

About 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole

2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole (PubChem CID 10039170) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole
PubChem CID10039170
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIInChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-4-13-5-7-16(18-9-13)14-3-2-8-17-10-14/h2-3,5,7-11H,1H3
InChIKeyPTKUANYKLGZFAX-UHFFFAOYSA-N
XLogP3.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole (CID 10039170) is 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole is Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1.
What is the InChIKey of 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole?
The InChIKey is PTKUANYKLGZFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-4-13-5-7-16(18-9-13)14-3-2-8-17-10-14/h2-3,5,7-11H,1H3.
What are the key properties of 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole?
2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole has a molecular weight of 277.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(6-pyridin-3-yl-3-pyridinyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 10039170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).