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

C11H9FN2O2S — CID 1132737

IUPAC2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C11H9FN2O2S/c1-6-9(10(15)16)17-11(13-6)14-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyHFMJQHXCDBJWKS-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.03
Rot. Bonds3

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

2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 1132737) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID1132737
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C11H9FN2O2S/c1-6-9(10(15)16)17-11(13-6)14-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyHFMJQHXCDBJWKS-UHFFFAOYSA-N
XLogP3.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 1132737) is 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HFMJQHXCDBJWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-6-9(10(15)16)17-11(13-6)14-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 1132737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).