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

C18H13FN2OS — CID 16662194

IUPAC4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
SMILESCOc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F
InChIInChI=1S/C18H13FN2OS/c1-12-21-14(11-23-12)8-6-13-7-9-16(20-10-13)15-4-3-5-17(22-2)18(15)19/h3-5,7,9-11H,1-2H3
InChIKeyIFJJLTUYVMOSPE-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.06
Rot. Bonds2

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

4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole (PubChem CID 16662194) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
PubChem CID16662194
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
SMILESCOc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F
InChIInChI=1S/C18H13FN2OS/c1-12-21-14(11-23-12)8-6-13-7-9-16(20-10-13)15-4-3-5-17(22-2)18(15)19/h3-5,7,9-11H,1-2H3
InChIKeyIFJJLTUYVMOSPE-UHFFFAOYSA-N
XLogP4.06
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.06
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 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole (CID 16662194) is 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole is COc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F.
What is the InChIKey of 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is IFJJLTUYVMOSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c1-12-21-14(11-23-12)8-6-13-7-9-16(20-10-13)15-4-3-5-17(22-2)18(15)19/h3-5,7,9-11H,1-2H3.
What are the key properties of 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 324.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 16662194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).