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

C13H12N2OS — CID 113318919

IUPAC3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
SMILESCC(O)(Cc1nccs1)c1cccc(C#N)c1
InChIInChI=1S/C13H12N2OS/c1-13(16,8-12-15-5-6-17-12)11-4-2-3-10(7-11)9-14/h2-7,16H,8H2,1H3
InChIKeyIHQSWDOTPSFYMK-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.46
Rot. Bonds3

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

3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile (PubChem CID 113318919) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
PubChem CID113318919
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
SMILESCC(O)(Cc1nccs1)c1cccc(C#N)c1
InChIInChI=1S/C13H12N2OS/c1-13(16,8-12-15-5-6-17-12)11-4-2-3-10(7-11)9-14/h2-7,16H,8H2,1H3
InChIKeyIHQSWDOTPSFYMK-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-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]phenol
CID 83075531
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
3-(2-hydroxy-4-thiophen-2-ylbutan-2-yl)benzonitrile
CID 115481319
3-[1-(5-ethyl-2-pyridinyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481461
3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481288
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286
2-(1,3-thiazol-2-ylmethylamino)pyridine-4-carbonitrile
CID 61284852
3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
CID 60960478

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile?
The IUPAC name of 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile (CID 113318919) is 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile is CC(O)(Cc1nccs1)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile?
The InChIKey is IHQSWDOTPSFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-13(16,8-12-15-5-6-17-12)11-4-2-3-10(7-11)9-14/h2-7,16H,8H2,1H3.
What are the key properties of 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile?
3-[2-hydroxy-1-(1,3-thiazol-2-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 3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 113318919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).