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

C12H10N2OS — CID 18925368

IUPAC4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile
SMILESCC(O)(c1ccc(C#N)cc1)c1cncs1
InChIInChI=1S/C12H10N2OS/c1-12(15,11-7-14-8-16-11)10-4-2-9(6-13)3-5-10/h2-5,7-8,15H,1H3
InChIKeyGVRYZCNCJHAOJR-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.27
Rot. Bonds2

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

4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile (PubChem CID 18925368) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile
PubChem CID18925368
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile
SMILESCC(O)(c1ccc(C#N)cc1)c1cncs1
InChIInChI=1S/C12H10N2OS/c1-12(15,11-7-14-8-16-11)10-4-2-9(6-13)3-5-10/h2-5,7-8,15H,1H3
InChIKeyGVRYZCNCJHAOJR-UHFFFAOYSA-N
XLogP2.27
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile
CID 112642079
4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
CID 113318948
4-[2-(4-cyanophenyl)-2-hydroxy-2-(1,3-thiazol-5-yl)ethoxy]-3-(4-methylphenyl)benzonitrile
CID 118421549
4-[1-(3-bromothiophen-2-yl)-1-hydroxyethyl]benzonitrile
CID 115481692
4-[(4-cyanophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzonitrile
CID 19043024
4-[1-(4-fluoro-2-methylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481703
4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 18949024
4-[1-(1,3-thiazol-5-yl)ethenyl]benzonitrile
CID 18925381
4-[1-(2-amino-5-chloro-3-pyridinyl)-1-hydroxyethyl]benzonitrile
CID 115481585
4-[1-hydroxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]benzonitrile
CID 114637601
4-[(2R)-2-aminobut-3-en-2-yl]benzonitrile
CID 131151168
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile (CID 18925368) is 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile is CC(O)(c1ccc(C#N)cc1)c1cncs1.
What is the InChIKey of 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile?
The InChIKey is GVRYZCNCJHAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-12(15,11-7-14-8-16-11)10-4-2-9(6-13)3-5-10/h2-5,7-8,15H,1H3.
What are the key properties of 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile?
4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile has a molecular weight of 230.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 18925368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).