2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile

C16H18N2O2S — CID 82441073

IUPAC2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
SMILESCOCc1nc(CCOc2c(C)cccc2C)sc1C#N
InChIInChI=1S/C16H18N2O2S/c1-11-5-4-6-12(2)16(11)20-8-7-15-18-13(10-19-3)14(9-17)21-15/h4-6H,7-8,10H2,1-3H3
InChIKeyGLALOUVJUYDQIZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.40
Rot. Bonds6

About 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile

2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82441073) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
PubChem CID82441073
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile
SMILESCOCc1nc(CCOc2c(C)cccc2C)sc1C#N
InChIInChI=1S/C16H18N2O2S/c1-11-5-4-6-12(2)16(11)20-8-7-15-18-13(10-19-3)14(9-17)21-15/h4-6H,7-8,10H2,1-3H3
InChIKeyGLALOUVJUYDQIZ-UHFFFAOYSA-N
XLogP3.40
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile (CID 82441073) is 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile is COCc1nc(CCOc2c(C)cccc2C)sc1C#N.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GLALOUVJUYDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-5-4-6-12(2)16(11)20-8-7-15-18-13(10-19-3)14(9-17)21-15/h4-6H,7-8,10H2,1-3H3.
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile?
2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82441073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).