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

C9H11F3N4O3S — CID 21437235

IUPAC[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
SMILESCC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O3S/c1-5(17)19-6-3-15(2)4-16(6,18)8-14-13-7(20-8)9(10,11)12/h6H,3-4H2,1-2H3
InChIKeySQFZMVLZAYDMFZ-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.15
Rot. Bonds2

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

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate (PubChem CID 21437235) has the molecular formula C9H11F3N4O3S and a molecular weight of 312.27 g/mol. Its IUPAC name is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate.

Molecular Properties

Compound Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
PubChem CID21437235
Molecular FormulaC9H11F3N4O3S
Molecular Weight312.27 g/mol
Exact Mass312.05
IUPAC Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
SMILESCC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H11F3N4O3S/c1-5(17)19-6-3-15(2)4-16(6,18)8-14-13-7(20-8)9(10,11)12/h6H,3-4H2,1-2H3
InChIKeySQFZMVLZAYDMFZ-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'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The IUPAC name of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate (CID 21437235) is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate.
What is the SMILES notation for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The canonical SMILES for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate is CC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The InChIKey is SQFZMVLZAYDMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3S/c1-5(17)19-6-3-15(2)4-16(6,18)8-14-13-7(20-8)9(10,11)12/h6H,3-4H2,1-2H3.
What are the key properties of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-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 [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate is sourced from PubChem (CID 21437235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).