2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile

C12H9BrN2O2S — CID 67096905

IUPAC2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile
SMILESCCOc1ccc(Oc2ncc(C#N)s2)c(Br)c1
InChIInChI=1S/C12H9BrN2O2S/c1-2-16-8-3-4-11(10(13)5-8)17-12-15-7-9(6-14)18-12/h3-5,7H,2H2,1H3
InChIKeyAACCXOQXTNMJOF-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.97
Rot. Bonds4

About 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile

2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile (PubChem CID 67096905) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile
PubChem CID67096905
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile
SMILESCCOc1ccc(Oc2ncc(C#N)s2)c(Br)c1
InChIInChI=1S/C12H9BrN2O2S/c1-2-16-8-3-4-11(10(13)5-8)17-12-15-7-9(6-14)18-12/h3-5,7H,2H2,1H3
InChIKeyAACCXOQXTNMJOF-UHFFFAOYSA-N
XLogP3.97
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-bromo-4-ethoxyphenoxy)aniline
CID 22688226
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
5-(2-bromo-4-methoxyphenoxy)pyrazine-2-carbonitrile
CID 104707141
N-(5-cyano-1,3-thiazol-2-yl)-4-ethoxybenzamide
CID 90603554
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743463
2-(2-bromo-4-methoxyphenoxy)pyrimidine-4-carbonitrile
CID 107546049
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 5241528
2-(3-bromo-4-methoxyphenyl)-5-(4-ethoxyphenyl)-3,4-dimethylthiophene
CID 141073909
4-(2-bromo-4-methoxyphenoxy)-6-ethoxy-1,3,5-triazin-2-amine
CID 104708820
4-ethoxy-5-phenoxypyridine-2-carbonitrile
CID 138674806
5-bromo-2-(4-ethoxyphenoxy)pyrimidine
CID 63867392
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile (CID 67096905) is 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile is CCOc1ccc(Oc2ncc(C#N)s2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile?
The InChIKey is AACCXOQXTNMJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-2-16-8-3-4-11(10(13)5-8)17-12-15-7-9(6-14)18-12/h3-5,7H,2H2,1H3.
What are the key properties of 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile?
2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile has a molecular weight of 325.19 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethoxyphenoxy)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 67096905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).