2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid

C11H9FN2O2S — CID 80568925

IUPAC2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCN(c1nc(C(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C11H9FN2O2S/c1-14(9-5-3-2-4-7(9)12)11-13-8(6-17-11)10(15)16/h2-6H,1H3,(H,15,16)
InChIKeyHEPFNQLGUPSNOL-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.75
Rot. Bonds3

About 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid

2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 80568925) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID80568925
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
SMILESCN(c1nc(C(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C11H9FN2O2S/c1-14(9-5-3-2-4-7(9)12)11-13-8(6-17-11)10(15)16/h2-6H,1H3,(H,15,16)
InChIKeyHEPFNQLGUPSNOL-UHFFFAOYSA-N
XLogP2.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid (CID 80568925) is 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid is CN(c1nc(C(=O)O)cs1)c1ccccc1F.
What is the InChIKey of 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is HEPFNQLGUPSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-14(9-5-3-2-4-7(9)12)11-13-8(6-17-11)10(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid?
2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).