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

C11H8BrFN2O2S — CID 113306601

IUPAC2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(Nc2ccc(Br)cc2F)nc1C(=O)O
InChIInChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)15-11(18-5)14-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyJLQLPKVRYFFSDQ-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.79
Rot. Bonds3

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

2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 113306601) has the molecular formula C11H8BrFN2O2S and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID113306601
Molecular FormulaC11H8BrFN2O2S
Molecular Weight331.17 g/mol
Exact Mass329.95
IUPAC Name2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(Nc2ccc(Br)cc2F)nc1C(=O)O
InChIInChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)15-11(18-5)14-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyJLQLPKVRYFFSDQ-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-(2,3-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115423702
5-acetyl-2-(4-bromo-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696739
2-(3,5-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306662
methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424318
5-bromo-N-(4-bromo-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 43306662
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306588
5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107590464
[2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 88563712
[(2S,3S)-2,3-dimethylpiperidin-1-yl]-[2-(2-fluoro-4-methylanilino)-5-methyl-1,3-thiazol-4-yl]methanone
CID 156825768
[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2,3-dimethylpiperidin-1-yl]methanone
CID 71818575
ethyl 2-(4-bromo-5-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527150

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid (CID 113306601) is 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(Nc2ccc(Br)cc2F)nc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is JLQLPKVRYFFSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)15-11(18-5)14-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid?
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-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-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113306601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).