2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

C20H19NO3S — CID 22684855

IUPAC2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Oc3c(C)cccc3C)cc2)sc1C(=O)O
InChIInChI=1S/C20H19NO3S/c1-4-16-18(20(22)23)25-19(21-16)14-8-10-15(11-9-14)24-17-12(2)6-5-7-13(17)3/h5-11H,4H2,1-3H3,(H,22,23)
InChIKeyQVVXDKDNOZYABN-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.48
Rot. Bonds5

About 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22684855) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID22684855
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Oc3c(C)cccc3C)cc2)sc1C(=O)O
InChIInChI=1S/C20H19NO3S/c1-4-16-18(20(22)23)25-19(21-16)14-8-10-15(11-9-14)24-17-12(2)6-5-7-13(17)3/h5-11H,4H2,1-3H3,(H,22,23)
InChIKeyQVVXDKDNOZYABN-UHFFFAOYSA-N
XLogP5.48
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
2-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 22686061
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990507
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987863
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990403
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
4-ethyl-2-[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22685652

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 22684855) is 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(Oc3c(C)cccc3C)cc2)sc1C(=O)O.
What is the InChIKey of 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QVVXDKDNOZYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-4-16-18(20(22)23)25-19(21-16)14-8-10-15(11-9-14)24-17-12(2)6-5-7-13(17)3/h5-11H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylphenoxy)phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22684855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).