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

C9H8ClF3N4O3S — CID 70638640

IUPAC[1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
SMILESCC(=O)OC1CN(CCl)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H8ClF3N4O3S/c1-4(18)20-5-2-16(3-10)8(19)17(5)7-15-14-6(21-7)9(11,12)13/h5H,2-3H2,1H3
InChIKeyAASFKGHWQNPIMM-UHFFFAOYSA-N
MW344.70 g/mol
LogP1.88
Rot. Bonds3

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

[1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate (PubChem CID 70638640) has the molecular formula C9H8ClF3N4O3S and a molecular weight of 344.70 g/mol. Its IUPAC name is [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate.

Molecular Properties

Compound Name[1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
PubChem CID70638640
Molecular FormulaC9H8ClF3N4O3S
Molecular Weight344.70 g/mol
Exact Mass344.00
IUPAC Name[1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
SMILESCC(=O)OC1CN(CCl)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H8ClF3N4O3S/c1-4(18)20-5-2-16(3-10)8(19)17(5)7-15-14-6(21-7)9(11,12)13/h5H,2-3H2,1H3
InChIKeyAASFKGHWQNPIMM-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.70
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-(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] 3-methoxypropanoate
CID 68117086
[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
[1-Methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
CID 70635009
1-Methyl-4-morpholin-4-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 70637774
[1-Methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate
CID 70638175
1-Ethyl-4-morpholin-4-yl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-2-one
CID 70638616

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
The IUPAC name of [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate (CID 70638640) is [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate.
What is the SMILES notation for [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
The canonical SMILES for [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate is CC(=O)OC1CN(CCl)C(=O)N1c1nnc(C(F)(F)F)s1.
What is the InChIKey of [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
The InChIKey is AASFKGHWQNPIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O3S/c1-4(18)20-5-2-16(3-10)8(19)17(5)7-15-14-6(21-7)9(11,12)13/h5H,2-3H2,1H3.
What are the key properties of [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
[1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate has a molecular weight of 344.70 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate is sourced from PubChem (CID 70638640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).