2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile

C14H14N2OS — CID 82300635

IUPAC2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCCOc1ccc(-c2csc(CC#N)n2)cc1C
InChIInChI=1S/C14H14N2OS/c1-3-17-13-5-4-11(8-10(13)2)12-9-18-14(16-12)6-7-15/h4-5,8-9H,3,6H2,1-2H3
InChIKeyOXNNQNLHVOGFNY-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.58
Rot. Bonds4

About 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 82300635) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID82300635
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCCOc1ccc(-c2csc(CC#N)n2)cc1C
InChIInChI=1S/C14H14N2OS/c1-3-17-13-5-4-11(8-10(13)2)12-9-18-14(16-12)6-7-15/h4-5,8-9H,3,6H2,1-2H3
InChIKeyOXNNQNLHVOGFNY-UHFFFAOYSA-N
XLogP3.58
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 24703190
2-[4-(4-methoxy-2,3-dimethylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82300637
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866782
2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
CID 116970308
2-[4-(1,2-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]acetonitrile
CID 116966293
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 95464853
2-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965970
2-[4-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3468254
2-[2-amino-4-(2-propyl-1,3-thiazol-4-yl)phenoxy]acetonitrile
CID 82057793
[4-(4-ethoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]methanamine
CID 3941656
2-[6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-2-pyridinyl]acetonitrile
CID 19041026
1-[4-(4-ethoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4309550

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 82300635) is 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is CCOc1ccc(-c2csc(CC#N)n2)cc1C.
What is the InChIKey of 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is OXNNQNLHVOGFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-3-17-13-5-4-11(8-10(13)2)12-9-18-14(16-12)6-7-15/h4-5,8-9H,3,6H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 82300635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).