2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

C11H8BrFN2O2S — CID 80570556

IUPAC2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)cc2Br)sc1C(=O)O
InChIInChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)18-11(14-5)15-8-3-2-6(13)4-7(8)12/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyZDEVZFBEXPFLSD-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.79
Rot. Bonds3

About 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80570556) has the molecular formula C11H8BrFN2O2S and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80570556
Molecular FormulaC11H8BrFN2O2S
Molecular Weight331.17 g/mol
Exact Mass329.95
IUPAC Name2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)cc2Br)sc1C(=O)O
InChIInChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)18-11(14-5)15-8-3-2-6(13)4-7(8)12/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyZDEVZFBEXPFLSD-UHFFFAOYSA-N
XLogP3.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]-phenylmethanone
CID 168770997
2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 80567861
2-(2,5-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1132750
4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
CID 80568831
4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid
CID 115565223
2-(2-bromo-4-fluoroanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 63537312
2-[2-(2,4-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065143
2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569590
4-methyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 9154510
6-(2-bromo-4-fluoroanilino)-3-chloropyridine-2-carboxylic acid
CID 28939546
ethyl 2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 80567882

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80570556) is 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccc(F)cc2Br)sc1C(=O)O.
What is the InChIKey of 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZDEVZFBEXPFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)18-11(14-5)15-8-3-2-6(13)4-7(8)12/h2-4H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80570556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).