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

C12H8F4N2O2S — CID 79397206

IUPAC5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2ccc(F)c(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C12H8F4N2O2S/c1-5-9(11(19)20)10(21-18-5)17-6-2-3-8(13)7(4-6)12(14,15)16/h2-4,17H,1H3,(H,19,20)
InChIKeyUPLUXXPOSLXMMM-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.05
Rot. Bonds3

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

5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397206) has the molecular formula C12H8F4N2O2S and a molecular weight of 320.27 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397206
Molecular FormulaC12H8F4N2O2S
Molecular Weight320.27 g/mol
Exact Mass320.02
IUPAC Name5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(Nc2ccc(F)c(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C12H8F4N2O2S/c1-5-9(11(19)20)10(21-18-5)17-6-2-3-8(13)7(4-6)12(14,15)16/h2-4,17H,1H3,(H,19,20)
InChIKeyUPLUXXPOSLXMMM-UHFFFAOYSA-N
XLogP4.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397206) is 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(Nc2ccc(F)c(C(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is UPLUXXPOSLXMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O2S/c1-5-9(11(19)20)10(21-18-5)17-6-2-3-8(13)7(4-6)12(14,15)16/h2-4,17H,1H3,(H,19,20).
What are the key properties of 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 320.27 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).