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

C12H9BrN2OS — CID 114684428

IUPAC3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)c1nc(Br)cs1
InChIInChI=1S/C12H9BrN2OS/c1-12(16,11-15-10(13)7-17-11)9-4-2-3-8(5-9)6-14/h2-5,7,16H,1H3
InChIKeyJVMCEPSMVXHIQR-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.03
Rot. Bonds2

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

3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile (PubChem CID 114684428) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile
PubChem CID114684428
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile
SMILESCC(O)(c1cccc(C#N)c1)c1nc(Br)cs1
InChIInChI=1S/C12H9BrN2OS/c1-12(16,11-15-10(13)7-17-11)9-4-2-3-8(5-9)6-14/h2-5,7,16H,1H3
InChIKeyJVMCEPSMVXHIQR-UHFFFAOYSA-N
XLogP3.03
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-thiazol-2-yl)-1-(3-methylphenyl)ethanol
CID 114684126
3-[2-[1-(3-fluorophenyl)-1-hydroxyethyl]-1,3-thiazol-4-yl]benzonitrile
CID 46942663
1-(4-bromo-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 114684152
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-(1-hydroxy-1-quinolin-6-ylethyl)benzonitrile
CID 115481316
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-[1-hydroxy-1-(2-propylpyrazol-3-yl)ethyl]benzonitrile
CID 115481322
3-[(4-bromo-1,3-thiazol-2-yl)oxy]benzonitrile
CID 79400583
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
CID 115481319

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile (CID 114684428) is 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile is CC(O)(c1cccc(C#N)c1)c1nc(Br)cs1.
What is the InChIKey of 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile?
The InChIKey is JVMCEPSMVXHIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c1-12(16,11-15-10(13)7-17-11)9-4-2-3-8(5-9)6-14/h2-5,7,16H,1H3.
What are the key properties of 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile?
3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile has a molecular weight of 309.19 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-1,3-thiazol-2-yl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 114684428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).