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

C15H13F3N2O3S — CID 69485070

IUPAC2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C15H13F3N2O3S/c1-2-12-20-10(13(24-12)14(22)23)7-11(21)19-9-5-3-4-8(6-9)15(16,17)18/h3-6H,2,7H2,1H3,(H,19,21)(H,22,23)
InChIKeyOXDZZDVYACXEBK-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.60
Rot. Bonds5

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

2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69485070) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69485070
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C15H13F3N2O3S/c1-2-12-20-10(13(24-12)14(22)23)7-11(21)19-9-5-3-4-8(6-9)15(16,17)18/h3-6H,2,7H2,1H3,(H,19,21)(H,22,23)
InChIKeyOXDZZDVYACXEBK-UHFFFAOYSA-N
XLogP3.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 69485070) is 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)s1.
What is the InChIKey of 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OXDZZDVYACXEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-2-12-20-10(13(24-12)14(22)23)7-11(21)19-9-5-3-4-8(6-9)15(16,17)18/h3-6H,2,7H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid?
2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 358.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69485070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).