3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile

C13H12N2OS — CID 62071333

IUPAC3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1cccc(C#N)c1
InChIInChI=1S/C13H12N2OS/c1-10-13(17-9-15-10)5-6-16-12-4-2-3-11(7-12)8-14/h2-4,7,9H,5-6H2,1H3
InChIKeyPOIHYBLKZQFTAL-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.94
Rot. Bonds4

About 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile

3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (PubChem CID 62071333) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
PubChem CID62071333
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
SMILESCc1ncsc1CCOc1cccc(C#N)c1
InChIInChI=1S/C13H12N2OS/c1-10-13(17-9-15-10)5-6-16-12-4-2-3-11(7-12)8-14/h2-4,7,9H,5-6H2,1H3
InChIKeyPOIHYBLKZQFTAL-UHFFFAOYSA-N
XLogP2.94
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 62946834
3-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 43518282
1-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanamine
CID 62072174
(Z)-3-amino-2-hydrazinyl-3-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enenitrile
CID 170147977
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 104717167
3-[2-(6-methyl-2-pyridinyl)ethoxy]benzonitrile
CID 19357406
3,5-difluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 81282980
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanenitrile
CID 24697504
2-methoxy-N-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]ethanamine
CID 63056921
2-methyl-N-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 63056913
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile (CID 62071333) is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is Cc1ncsc1CCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
The InChIKey is POIHYBLKZQFTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-10-13(17-9-15-10)5-6-16-12-4-2-3-11(7-12)8-14/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile?
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 62071333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).