4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid

C13H12ClNO3S — CID 80692186

IUPAC4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1ccccc1Oc1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C13H12ClNO3S/c1-7(2)8-5-3-4-6-9(8)18-13-15-11(14)10(19-13)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyCETOQLPXIGFSNZ-UHFFFAOYSA-N
MW297.76 g/mol
LogP4.41
Rot. Bonds4

About 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid (PubChem CID 80692186) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid
PubChem CID80692186
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1ccccc1Oc1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C13H12ClNO3S/c1-7(2)8-5-3-4-6-9(8)18-13-15-11(14)10(19-13)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyCETOQLPXIGFSNZ-UHFFFAOYSA-N
XLogP4.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2-hydroxyphenoxy)-1,3-thiazole-5-carboxylic acid
CID 117258721
4-chloro-2-(5-fluoro-2-methylphenoxy)-1,3-thiazole-5-carboxylic acid
CID 102989826
methyl 4-chloro-2-(2-methylsulfanylphenoxy)-1,3-thiazole-5-carboxylate
CID 63649663
4-chloro-2-pyridin-3-yloxy-1,3-thiazole-5-carboxylic acid
CID 80693318
[2-(2-butan-2-ylphenoxy)-4-chloro-1,3-thiazol-5-yl]methanol
CID 80693446
5-chloro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 63460702
2-(4-carbamoylphenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692779
methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 61037086
4-chloro-2-(3,5-difluorophenoxy)-1,3-thiazole-5-carboxylic acid
CID 80692390
2-(2-propan-2-ylphenoxy)-1,3-thiazol-5-amine
CID 102769306
2-chloro-6-(2-propan-2-ylphenoxy)pyrazine
CID 54915358
2-(2-chlorophenoxy)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 66509643

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid (CID 80692186) is 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid is CC(C)c1ccccc1Oc1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid?
The InChIKey is CETOQLPXIGFSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-7(2)8-5-3-4-6-9(8)18-13-15-11(14)10(19-13)12(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.76 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80692186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).