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

C10H11F3N2O3S — CID 66380409

IUPAC2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)CCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H11F3N2O3S/c1-5(8-15-6(4-19-8)9(17)18)14-7(16)2-3-10(11,12)13/h4-5H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyMYDHRQBNEKXYFF-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.36
Rot. Bonds5

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

2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380409) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380409
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)CCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H11F3N2O3S/c1-5(8-15-6(4-19-8)9(17)18)14-7(16)2-3-10(11,12)13/h4-5H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyMYDHRQBNEKXYFF-UHFFFAOYSA-N
XLogP2.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66380409) is 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)CCC(F)(F)F)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MYDHRQBNEKXYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-5(8-15-6(4-19-8)9(17)18)14-7(16)2-3-10(11,12)13/h4-5H,2-3H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).