2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H10BrNO4S — CID 9159838

IUPAC2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(=O)COc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C13H10BrNO4S/c1-7-11(13(17)18)20-12(15-7)10(16)6-19-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,17,18)
InChIKeyJXLTVMPJCQZTDE-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9159838) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9159838
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(=O)COc2ccc(Br)cc2)sc1C(=O)O
InChIInChI=1S/C13H10BrNO4S/c1-7-11(13(17)18)20-12(15-7)10(16)6-19-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,17,18)
InChIKeyJXLTVMPJCQZTDE-UHFFFAOYSA-N
XLogP3.17
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159872
2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159822
2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 71522241
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154144
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980797
5-[[2-(4-bromophenoxy)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869760
4-methyl-2-[(4-propan-2-ylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980780
2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82135422
4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969593
2-(4-bromophenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 55027185

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9159838) is 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C(=O)COc2ccc(Br)cc2)sc1C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JXLTVMPJCQZTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c1-7-11(13(17)18)20-12(15-7)10(16)6-19-9-4-2-8(14)3-5-9/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 356.20 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9159838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).