3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid

C12H11F3N4O3S — CID 166303710

IUPAC3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid
SMILESCC(NC(=O)Cn1cncc1C(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H11F3N4O3S/c1-6(10-18-8(4-23-10)12(13,14)15)17-9(20)3-19-5-16-2-7(19)11(21)22/h2,4-6H,3H2,1H3,(H,17,20)(H,21,22)
InChIKeyIYLXKLMKNZWZFX-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.93
Rot. Bonds5

About 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid

3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 166303710) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID166303710
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC Name3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid
SMILESCC(NC(=O)Cn1cncc1C(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H11F3N4O3S/c1-6(10-18-8(4-23-10)12(13,14)15)17-9(20)3-19-5-16-2-7(19)11(21)22/h2,4-6H,3H2,1H3,(H,17,20)(H,21,22)
InChIKeyIYLXKLMKNZWZFX-UHFFFAOYSA-N
XLogP1.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid (CID 166303710) is 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid is CC(NC(=O)Cn1cncc1C(=O)O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is IYLXKLMKNZWZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c1-6(10-18-8(4-23-10)12(13,14)15)17-9(20)3-19-5-16-2-7(19)11(21)22/h2,4-6H,3H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid?
3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 348.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 166303710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).