4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile

C13H12N2OS — CID 112642079

IUPAC4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile
SMILESCC(O)(Cc1cncs1)c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2OS/c1-13(16,6-12-8-15-9-17-12)11-4-2-10(7-14)3-5-11/h2-5,8-9,16H,6H2,1H3
InChIKeyPBDQEYFFKBEDMO-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.46
Rot. Bonds3

About 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile

4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile (PubChem CID 112642079) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile
PubChem CID112642079
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile
SMILESCC(O)(Cc1cncs1)c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2OS/c1-13(16,6-12-8-15-9-17-12)11-4-2-10(7-14)3-5-11/h2-5,8-9,16H,6H2,1H3
InChIKeyPBDQEYFFKBEDMO-UHFFFAOYSA-N
XLogP2.46
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile
CID 18925368
2-(2,5-dimethylphenyl)-1-(1,3-thiazol-5-yl)propan-2-ol
CID 112641794
2-(5-fluoro-2-pyridinyl)-1-(1,3-thiazol-5-yl)propan-2-ol
CID 112642112
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481651
2-methyl-1-phenyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112641801
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile
CID 115481635
4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile
CID 107046285
2-phenyl-1-(1,3-thiazol-5-yl)butan-2-ol
CID 112641782
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701
4-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132
1,1-dimethoxy-2-methyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112642005

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile?
The IUPAC name of 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile (CID 112642079) is 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile is CC(O)(Cc1cncs1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile?
The InChIKey is PBDQEYFFKBEDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-13(16,6-12-8-15-9-17-12)11-4-2-10(7-14)3-5-11/h2-5,8-9,16H,6H2,1H3.
What are the key properties of 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile?
4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 112642079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).