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

C9H10ClF3N4O3S — CID 21440087

IUPAC[1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
SMILESCC(=O)OC1CN(CCl)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10ClF3N4O3S/c1-5(18)20-6-2-16(3-10)4-17(6,19)8-15-14-7(21-8)9(11,12)13/h6H,2-4H2,1H3
InChIKeyLWSUAJFDDXKQIW-UHFFFAOYSA-N
MW346.72 g/mol
LogP1.72
Rot. Bonds3

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

[1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate (PubChem CID 21440087) has the molecular formula C9H10ClF3N4O3S and a molecular weight of 346.72 g/mol. Its IUPAC name is [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
PubChem CID21440087
Molecular FormulaC9H10ClF3N4O3S
Molecular Weight346.72 g/mol
Exact Mass346.01
IUPAC Name[1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate
SMILESCC(=O)OC1CN(CCl)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H10ClF3N4O3S/c1-5(18)20-6-2-16(3-10)4-17(6,19)8-15-14-7(21-8)9(11,12)13/h6H,2-4H2,1H3
InChIKeyLWSUAJFDDXKQIW-UHFFFAOYSA-N
XLogP1.72
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.72
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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
[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] N-methylcarbamate
CID 21434233
[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-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] acetate
CID 70635009
[1-Ethyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
CID 70638620
[1-(Chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
CID 70638640
[1-Methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate
CID 88821736
[3-Methyl-1-oxido-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-1-ium-2-yl] acetate
CID 21440075
[1-Ethyl-3-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] acetate
CID 20392731
[1-Methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] acetate
CID 20392736

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The IUPAC name of [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate (CID 21440087) is [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate.
What is the SMILES notation for [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The canonical SMILES for [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate is CC(=O)OC1CN(CCl)C[N+]1([O-])c1nnc(C(F)(F)F)s1.
What is the InChIKey of [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
The InChIKey is LWSUAJFDDXKQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N4O3S/c1-5(18)20-6-2-16(3-10)4-17(6,19)8-15-14-7(21-8)9(11,12)13/h6H,2-4H2,1H3.
What are the key properties of [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate?
[1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate has a molecular weight of 346.72 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] acetate is sourced from PubChem (CID 21440087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).