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

C10H13F3N4O3S — CID 21440095

IUPAC[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
SMILESCCN1CC(OC(C)=O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H13F3N4O3S/c1-3-16-4-7(20-6(2)18)17(19,5-16)9-15-14-8(21-9)10(11,12)13/h7H,3-5H2,1-2H3
InChIKeyFPMYPKMFJNYZLG-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.54
Rot. Bonds3

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

[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate (PubChem CID 21440095) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate.

Molecular Properties

Compound Name[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
PubChem CID21440095
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
SMILESCCN1CC(OC(C)=O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H13F3N4O3S/c1-3-16-4-7(20-6(2)18)17(19,5-16)9-15-14-8(21-9)10(11,12)13/h7H,3-5H2,1-2H3
InChIKeyFPMYPKMFJNYZLG-UHFFFAOYSA-N
XLogP1.54
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The IUPAC name of [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate (CID 21440095) is [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate.
What is the SMILES notation for [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The canonical SMILES for [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate is CCN1CC(OC(C)=O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The InChIKey is FPMYPKMFJNYZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c1-3-16-4-7(20-6(2)18)17(19,5-16)9-15-14-8(21-9)10(11,12)13/h7H,3-5H2,1-2H3.
What are the key properties of [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
[1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate has a molecular weight of 326.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate is sourced from PubChem (CID 21440095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).