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

C18H14N2S — CID 61223904

IUPAC4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(CCc3ccccc3)n2)cc1
InChIInChI=1S/C18H14N2S/c19-12-15-6-9-16(10-7-15)17-13-21-18(20-17)11-8-14-4-2-1-3-5-14/h1-7,9-10,13H,8,11H2
InChIKeyLTBYUILQOGBHGU-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.47
Rot. Bonds4

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

4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 61223904) has the molecular formula C18H14N2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID61223904
Molecular FormulaC18H14N2S
Molecular Weight290.39 g/mol
Exact Mass290.09
IUPAC Name4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(CCc3ccccc3)n2)cc1
InChIInChI=1S/C18H14N2S/c19-12-15-6-9-16(10-7-15)17-13-21-18(20-17)11-8-14-4-2-1-3-5-14/h1-7,9-10,13H,8,11H2
InChIKeyLTBYUILQOGBHGU-UHFFFAOYSA-N
XLogP4.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile (CID 61223904) is 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(CCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is LTBYUILQOGBHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S/c19-12-15-6-9-16(10-7-15)17-13-21-18(20-17)11-8-14-4-2-1-3-5-14/h1-7,9-10,13H,8,11H2.
What are the key properties of 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 290.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 61223904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).