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

C14H11F3N2O3S — CID 70919671

IUPAC2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C14H11F3N2O3S/c1-7-18-10(12(23-7)13(21)22)6-11(20)19-9-4-2-3-8(5-9)14(15,16)17/h2-5H,6H2,1H3,(H,19,20)(H,21,22)
InChIKeyXUGBQUZVBWDOPP-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.35
Rot. Bonds4

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

2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 70919671) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID70919671
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C14H11F3N2O3S/c1-7-18-10(12(23-7)13(21)22)6-11(20)19-9-4-2-3-8(5-9)14(15,16)17/h2-5H,6H2,1H3,(H,19,20)(H,21,22)
InChIKeyXUGBQUZVBWDOPP-UHFFFAOYSA-N
XLogP3.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 70919671) is 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)s1.
What is the InChIKey of 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XUGBQUZVBWDOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-7-18-10(12(23-7)13(21)22)6-11(20)19-9-4-2-3-8(5-9)14(15,16)17/h2-5H,6H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 344.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70919671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).