2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

C12H9BrFNO2S — CID 113459194

IUPAC2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(F)c(Br)c2)sc1C(=O)O
InChIInChI=1S/C12H9BrFNO2S/c1-2-9-10(12(16)17)18-11(15-9)6-3-4-8(14)7(13)5-6/h3-5H,2H2,1H3,(H,16,17)
InChIKeyHVBAWPYWDQGAIX-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.97
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid

2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 113459194) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID113459194
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(F)c(Br)c2)sc1C(=O)O
InChIInChI=1S/C12H9BrFNO2S/c1-2-9-10(12(16)17)18-11(15-9)6-3-4-8(14)7(13)5-6/h3-5H,2H2,1H3,(H,16,17)
InChIKeyHVBAWPYWDQGAIX-UHFFFAOYSA-N
XLogP3.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107935411
4-ethyl-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 104838429
4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 104838471
5-amino-2-(3-bromo-4-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 107948683
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
4-ethyl-2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987877
2-(4-bromo-3-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360511
4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 58387723
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
2-[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]acetic acid
CID 174624909
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-(4-methylsulfanylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106847725

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 113459194) is 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2ccc(F)c(Br)c2)sc1C(=O)O.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HVBAWPYWDQGAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c1-2-9-10(12(16)17)18-11(15-9)6-3-4-8(14)7(13)5-6/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 113459194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).