4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole

C18H13FN2S — CID 16662196

IUPAC4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2ccc(-c3ccc(F)c(C)c3)nc2)cs1
InChIInChI=1S/C18H13FN2S/c1-12-9-15(5-7-17(12)19)18-8-4-14(10-20-18)3-6-16-11-22-13(2)21-16/h4-5,7-11H,1-2H3
InChIKeyIPHBDSABYDEJQA-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.36
Rot. Bonds1

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

4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole (PubChem CID 16662196) has the molecular formula C18H13FN2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
PubChem CID16662196
Molecular FormulaC18H13FN2S
Molecular Weight308.38 g/mol
Exact Mass308.08
IUPAC Name4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2ccc(-c3ccc(F)c(C)c3)nc2)cs1
InChIInChI=1S/C18H13FN2S/c1-12-9-15(5-7-17(12)19)18-8-4-14(10-20-18)3-6-16-11-22-13(2)21-16/h4-5,7-11H,1-2H3
InChIKeyIPHBDSABYDEJQA-UHFFFAOYSA-N
XLogP4.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.36
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-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole (CID 16662196) is 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2ccc(-c3ccc(F)c(C)c3)nc2)cs1.
What is the InChIKey of 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is IPHBDSABYDEJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2S/c1-12-9-15(5-7-17(12)19)18-8-4-14(10-20-18)3-6-16-11-22-13(2)21-16/h4-5,7-11H,1-2H3.
What are the key properties of 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 308.38 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 16662196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).