4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile

C11H6ClFN2O2S — CID 80692327

IUPAC4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)c(CO)s2)cc1F
InChIInChI=1S/C11H6ClFN2O2S/c12-10-9(5-16)18-11(15-10)17-7-2-1-6(4-14)8(13)3-7/h1-3,16H,5H2
InChIKeyFJYJVAXBTIOUQZ-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.09
Rot. Bonds3

About 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile

4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile (PubChem CID 80692327) has the molecular formula C11H6ClFN2O2S and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile
PubChem CID80692327
Molecular FormulaC11H6ClFN2O2S
Molecular Weight284.70 g/mol
Exact Mass283.98
IUPAC Name4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)c(CO)s2)cc1F
InChIInChI=1S/C11H6ClFN2O2S/c12-10-9(5-16)18-11(15-10)17-7-2-1-6(4-14)8(13)3-7/h1-3,16H,5H2
InChIKeyFJYJVAXBTIOUQZ-UHFFFAOYSA-N
XLogP3.09
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-2-(2,5-difluorophenoxy)-1,3-thiazol-5-yl]methanol
CID 80692426
[2-(3-bromophenoxy)-4-chloro-1,3-thiazol-5-yl]methanol
CID 80692615
4-[(6-amino-3,5-dichloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 102761068
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-2-fluorobenzonitrile
CID 80944458
4-[(3-amino-6-chloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 113317073
4-[2-chloro-6-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 114068043
4-[(2-chloro-5-methyl-4-pyridinyl)oxy]-2-fluorobenzonitrile
CID 83269918
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
[2-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]phenyl]methanol
CID 80692718
4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
CID 107088864
4-[2-chloro-4-(chloromethyl)phenoxy]-2-fluorobenzonitrile
CID 81152393
2-fluoro-4-(trichloromethoxy)benzonitrile
CID 71669287

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile (CID 80692327) is 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile is N#Cc1ccc(Oc2nc(Cl)c(CO)s2)cc1F.
What is the InChIKey of 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile?
The InChIKey is FJYJVAXBTIOUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O2S/c12-10-9(5-16)18-11(15-10)17-7-2-1-6(4-14)8(13)3-7/h1-3,16H,5H2.
What are the key properties of 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile?
4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile has a molecular weight of 284.70 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]oxy]-2-fluorobenzonitrile is sourced from PubChem (CID 80692327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).