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

C18H13FN2OS — CID 46942663

IUPAC3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC(O)(c1cccc(F)c1)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H13FN2OS/c1-18(22,14-6-3-7-15(19)9-14)17-21-16(11-23-17)13-5-2-4-12(8-13)10-20/h2-9,11,22H,1H3
InChIKeyLENQYYJTIUYGGQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.08
Rot. Bonds3

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

3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 46942663) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID46942663
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC(O)(c1cccc(F)c1)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H13FN2OS/c1-18(22,14-6-3-7-15(19)9-14)17-21-16(11-23-17)13-5-2-4-12(8-13)10-20/h2-9,11,22H,1H3
InChIKeyLENQYYJTIUYGGQ-UHFFFAOYSA-N
XLogP4.08
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile (CID 46942663) is 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile is CC(O)(c1cccc(F)c1)c1nc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is LENQYYJTIUYGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c1-18(22,14-6-3-7-15(19)9-14)17-21-16(11-23-17)13-5-2-4-12(8-13)10-20/h2-9,11,22H,1H3.
What are the key properties of 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile?
3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 324.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 46942663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).