4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid

C11H8ClFN2O2S — CID 80687462

IUPAC4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid
SMILESCN(c1nc(Cl)c(C(=O)O)s1)c1ccccc1F
InChIInChI=1S/C11H8ClFN2O2S/c1-15(7-5-3-2-4-6(7)13)11-14-9(12)8(18-11)10(16)17/h2-5H,1H3,(H,16,17)
InChIKeyVPCYMHHNTWDGAK-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.40
Rot. Bonds3

About 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80687462) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid
PubChem CID80687462
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC Name4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid
SMILESCN(c1nc(Cl)c(C(=O)O)s1)c1ccccc1F
InChIInChI=1S/C11H8ClFN2O2S/c1-15(7-5-3-2-4-6(7)13)11-14-9(12)8(18-11)10(16)17/h2-5H,1H3,(H,16,17)
InChIKeyVPCYMHHNTWDGAK-UHFFFAOYSA-N
XLogP3.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid (CID 80687462) is 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid is CN(c1nc(Cl)c(C(=O)O)s1)c1ccccc1F.
What is the InChIKey of 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is VPCYMHHNTWDGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c1-15(7-5-3-2-4-6(7)13)11-14-9(12)8(18-11)10(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 286.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-fluoro-N-methylanilino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).