2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole

C13H10FNOS — CID 16737209

IUPAC2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole
SMILESCOc1cccc(C#Cc2csc(CF)n2)c1
InChIInChI=1S/C13H10FNOS/c1-16-12-4-2-3-10(7-12)5-6-11-9-17-13(8-14)15-11/h2-4,7,9H,8H2,1H3
InChIKeyACGWDWBCEMCJBH-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.02
Rot. Bonds2

About 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole

2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole (PubChem CID 16737209) has the molecular formula C13H10FNOS and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole
PubChem CID16737209
Molecular FormulaC13H10FNOS
Molecular Weight247.29 g/mol
Exact Mass247.05
IUPAC Name2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole
SMILESCOc1cccc(C#Cc2csc(CF)n2)c1
InChIInChI=1S/C13H10FNOS/c1-16-12-4-2-3-10(7-12)5-6-11-9-17-13(8-14)15-11/h2-4,7,9H,8H2,1H3
InChIKeyACGWDWBCEMCJBH-UHFFFAOYSA-N
XLogP3.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.02
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-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole (CID 16737209) is 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole is COc1cccc(C#Cc2csc(CF)n2)c1.
What is the InChIKey of 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
The InChIKey is ACGWDWBCEMCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNOS/c1-16-12-4-2-3-10(7-12)5-6-11-9-17-13(8-14)15-11/h2-4,7,9H,8H2,1H3.
What are the key properties of 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole?
2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole has a molecular weight of 247.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 16737209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).