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

C9H11F3N4O3S — CID 21440075

IUPAC[3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate
SMILESCC(=O)OC1N(C)CC[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O3S/c1-5(17)19-8-15(2)3-4-16(8,18)7-14-13-6(20-7)9(10,11)12/h8H,3-4H2,1-2H3
InChIKeyGIPFIEAMLAGZHG-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.15
Rot. Bonds2

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

[3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate (PubChem CID 21440075) has the molecular formula C9H11F3N4O3S and a molecular weight of 312.27 g/mol. Its IUPAC name is [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate.

Molecular Properties

Compound Name[3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate
PubChem CID21440075
Molecular FormulaC9H11F3N4O3S
Molecular Weight312.27 g/mol
Exact Mass312.05
IUPAC Name[3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate
SMILESCC(=O)OC1N(C)CC[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O3S/c1-5(17)19-8-15(2)3-4-16(8,18)7-14-13-6(20-7)9(10,11)12/h8H,3-4H2,1-2H3
InChIKeyGIPFIEAMLAGZHG-UHFFFAOYSA-N
XLogP1.15
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate?
The IUPAC name of [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate (CID 21440075) is [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate.
What is the SMILES notation for [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate?
The canonical SMILES for [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate is CC(=O)OC1N(C)CC[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate?
The InChIKey is GIPFIEAMLAGZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3S/c1-5(17)19-8-15(2)3-4-16(8,18)7-14-13-6(20-7)9(10,11)12/h8H,3-4H2,1-2H3.
What are the key properties of [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate?
[3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate has a molecular weight of 312.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate is sourced from PubChem (CID 21440075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).