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

C11H8ClFN2O2S — CID 80569511

IUPAC2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)cc2Cl)sc1C(=O)O
InChIInChI=1S/C11H8ClFN2O2S/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)
InChIKeyGKHAVUHLOOAURX-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.69
Rot. Bonds3

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

2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80569511) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80569511
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC Name2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)cc2Cl)sc1C(=O)O
InChIInChI=1S/C11H8ClFN2O2S/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)
InChIKeyGKHAVUHLOOAURX-UHFFFAOYSA-N
XLogP3.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80569511) is 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccc(F)cc2Cl)sc1C(=O)O.
What is the InChIKey of 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GKHAVUHLOOAURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/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-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 286.72 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).