2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile

C13H12N2OS — CID 82424267

IUPAC2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCCOc1ccc(-c2ncc(CC#N)s2)cc1
InChIInChI=1S/C13H12N2OS/c1-2-16-11-5-3-10(4-6-11)13-15-9-12(17-13)7-8-14/h3-6,9H,2,7H2,1H3
InChIKeyYGJOTUFXLINAGG-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.27
Rot. Bonds4

About 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile

2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82424267) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82424267
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCCOc1ccc(-c2ncc(CC#N)s2)cc1
InChIInChI=1S/C13H12N2OS/c1-2-16-11-5-3-10(4-6-11)13-15-9-12(17-13)7-8-14/h3-6,9H,2,7H2,1H3
InChIKeyYGJOTUFXLINAGG-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile (CID 82424267) is 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile is CCOc1ccc(-c2ncc(CC#N)s2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is YGJOTUFXLINAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-2-16-11-5-3-10(4-6-11)13-15-9-12(17-13)7-8-14/h3-6,9H,2,7H2,1H3.
What are the key properties of 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile?
2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82424267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).