4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid

C12H9F3N2O2S — CID 9146239

IUPAC4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2cccc(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c1-6-9(10(18)19)20-11(16-6)17-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyGDQOFFQRWPDFLP-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.91
Rot. Bonds3

About 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid (PubChem CID 9146239) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
PubChem CID9146239
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2cccc(C(F)(F)F)c2)sc1C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c1-6-9(10(18)19)20-11(16-6)17-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyGDQOFFQRWPDFLP-UHFFFAOYSA-N
XLogP3.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid (CID 9146239) is 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2cccc(C(F)(F)F)c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GDQOFFQRWPDFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-6-9(10(18)19)20-11(16-6)17-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9146239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).