3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile

C12H5FN2S — CID 51050256

IUPAC3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(F)n2)c1
InChIInChI=1S/C12H5FN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H
InChIKeyNJODZQDZRIFTHQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.55
Rot. Bonds

About 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile

3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile (PubChem CID 51050256) has the molecular formula C12H5FN2S and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile
PubChem CID51050256
Molecular FormulaC12H5FN2S
Molecular Weight228.25 g/mol
Exact Mass228.02
IUPAC Name3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(F)n2)c1
InChIInChI=1S/C12H5FN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H
InChIKeyNJODZQDZRIFTHQ-UHFFFAOYSA-N
XLogP2.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
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 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile (CID 51050256) is 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile is N#Cc1cccc(C#Cc2csc(F)n2)c1.
What is the InChIKey of 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The InChIKey is NJODZQDZRIFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5FN2S/c13-12-15-11(8-16-12)5-4-9-2-1-3-10(6-9)7-14/h1-3,6,8H.
What are the key properties of 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile has a molecular weight of 228.25 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 3-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 51050256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).