2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile

C12H6F2N2OS — CID 114031136

IUPAC2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile
SMILESN#CC(C(=O)c1cncs1)c1cc(F)cc(F)c1
InChIInChI=1S/C12H6F2N2OS/c13-8-1-7(2-9(14)3-8)10(4-15)12(17)11-5-16-6-18-11/h1-3,5-6,10H
InChIKeyVPPKOZXRFWOUGF-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.91
Rot. Bonds3

About 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile

2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile (PubChem CID 114031136) has the molecular formula C12H6F2N2OS and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile
PubChem CID114031136
Molecular FormulaC12H6F2N2OS
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile
SMILESN#CC(C(=O)c1cncs1)c1cc(F)cc(F)c1
InChIInChI=1S/C12H6F2N2OS/c13-8-1-7(2-9(14)3-8)10(4-15)12(17)11-5-16-6-18-11/h1-3,5-6,10H
InChIKeyVPPKOZXRFWOUGF-UHFFFAOYSA-N
XLogP2.91
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile?
The IUPAC name of 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile (CID 114031136) is 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile.
What is the SMILES notation for 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile?
The canonical SMILES for 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile is N#CC(C(=O)c1cncs1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile?
The InChIKey is VPPKOZXRFWOUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2OS/c13-8-1-7(2-9(14)3-8)10(4-15)12(17)11-5-16-6-18-11/h1-3,5-6,10H.
What are the key properties of 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile?
2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile has a molecular weight of 264.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-3-oxo-3-(1,3-thiazol-5-yl)propanenitrile is sourced from PubChem (CID 114031136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).