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

C16H10FN3S — CID 153365704

IUPAC3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C16H10FN3S/c17-13-6-1-2-7-14(13)19-16-20-15(10-21-16)12-5-3-4-11(8-12)9-18/h1-8,10H,(H,19,20)
InChIKeyALYSDPDTOKVSTL-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.56
Rot. Bonds3

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

3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 153365704) has the molecular formula C16H10FN3S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile
PubChem CID153365704
Molecular FormulaC16H10FN3S
Molecular Weight295.34 g/mol
Exact Mass295.06
IUPAC Name3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(Nc3ccccc3F)n2)c1
InChIInChI=1S/C16H10FN3S/c17-13-6-1-2-7-14(13)19-16-20-15(10-21-16)12-5-3-4-11(8-12)9-18/h1-8,10H,(H,19,20)
InChIKeyALYSDPDTOKVSTL-UHFFFAOYSA-N
XLogP4.56
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile (CID 153365704) is 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile is N#Cc1cccc(-c2csc(Nc3ccccc3F)n2)c1.
What is the InChIKey of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ALYSDPDTOKVSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3S/c17-13-6-1-2-7-14(13)19-16-20-15(10-21-16)12-5-3-4-11(8-12)9-18/h1-8,10H,(H,19,20).
What are the key properties of 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 153365704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).