4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid

C8H7F3N2O3S — CID 125458172

IUPAC4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CCNC(=O)C(F)(F)F)cs1
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)7(16)12-2-1-4-3-17-5(13-4)6(14)15/h3H,1-2H2,(H,12,16)(H,14,15)
InChIKeyPLNPSHRWVGNOOU-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.06
Rot. Bonds4

About 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid

4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 125458172) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid
PubChem CID125458172
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CCNC(=O)C(F)(F)F)cs1
InChIInChI=1S/C8H7F3N2O3S/c9-8(10,11)7(16)12-2-1-4-3-17-5(13-4)6(14)15/h3H,1-2H2,(H,12,16)(H,14,15)
InChIKeyPLNPSHRWVGNOOU-UHFFFAOYSA-N
XLogP1.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid (CID 125458172) is 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CCNC(=O)C(F)(F)F)cs1.
What is the InChIKey of 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PLNPSHRWVGNOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c9-8(10,11)7(16)12-2-1-4-3-17-5(13-4)6(14)15/h3H,1-2H2,(H,12,16)(H,14,15).
What are the key properties of 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid?
4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 125458172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).