[1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate

C10H11F3N4O3S — CID 70638620

IUPAC[1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
SMILESCCN1CC(OC(C)=O)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C10H11F3N4O3S/c1-3-16-4-6(20-5(2)18)17(9(16)19)8-15-14-7(21-8)10(11,12)13/h6H,3-4H2,1-2H3
InChIKeyOTJKLPQEXFYGLG-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.71
Rot. Bonds3

About [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate

[1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate (PubChem CID 70638620) has the molecular formula C10H11F3N4O3S and a molecular weight of 324.28 g/mol. Its IUPAC name is [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate.

Molecular Properties

Compound Name[1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
PubChem CID70638620
Molecular FormulaC10H11F3N4O3S
Molecular Weight324.28 g/mol
Exact Mass324.05
IUPAC Name[1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
SMILESCCN1CC(OC(C)=O)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C10H11F3N4O3S/c1-3-16-4-6(20-5(2)18)17(9(16)19)8-15-14-7(21-8)10(11,12)13/h6H,3-4H2,1-2H3
InChIKeyOTJKLPQEXFYGLG-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1,5-Dimethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
CID 20322076
[3-Methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
CID 21318277
[3-Methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate
CID 21318278
[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
CID 21437235
[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] butanoate
CID 21440081
[1-(Chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
CID 21440087
[1-Ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
CID 21440095
[1-Methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] cyclobutanecarboxylate
CID 68116982
[1-Methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] 3-methoxypropanoate
CID 68117086
4-(2-Methoxyethylamino)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 68120700
[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate
CID 68123656
[1,5-Dimethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
CID 70624249

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
The IUPAC name of [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate (CID 70638620) is [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate.
What is the SMILES notation for [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
The canonical SMILES for [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate is CCN1CC(OC(C)=O)N(c2nnc(C(F)(F)F)s2)C1=O.
What is the InChIKey of [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
The InChIKey is OTJKLPQEXFYGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3S/c1-3-16-4-6(20-5(2)18)17(9(16)19)8-15-14-7(21-8)10(11,12)13/h6H,3-4H2,1-2H3.
What are the key properties of [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
[1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate has a molecular weight of 324.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate is sourced from PubChem (CID 70638620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).