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

C11H13F3N2O4S — CID 66372493

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)CCOCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H13F3N2O4S/c1-6(9-16-7(4-21-9)10(18)19)15-8(17)2-3-20-5-11(12,13)14/h4,6H,2-3,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyUKVVXAHYPZUAQZ-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.99
Rot. Bonds7

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

2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372493) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372493
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)CCOCC(F)(F)F)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H13F3N2O4S/c1-6(9-16-7(4-21-9)10(18)19)15-8(17)2-3-20-5-11(12,13)14/h4,6H,2-3,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyUKVVXAHYPZUAQZ-UHFFFAOYSA-N
XLogP1.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372493) is 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)CCOCC(F)(F)F)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UKVVXAHYPZUAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-6(9-16-7(4-21-9)10(18)19)15-8(17)2-3-20-5-11(12,13)14/h4,6H,2-3,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).