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

C11H15F3N4O4S — CID 88821736

IUPAC[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H15F3N4O4S/c1-6(21-3)8(19)22-7-4-17(2)5-18(7,20)10-16-15-9(23-10)11(12,13)14/h6-7H,4-5H2,1-3H3
InChIKeyJJUPGPGCTOGAFF-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.17
Rot. Bonds4

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

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate (PubChem CID 88821736) has the molecular formula C11H15F3N4O4S and a molecular weight of 356.33 g/mol. Its IUPAC name is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate.

Molecular Properties

Compound Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate
PubChem CID88821736
Molecular FormulaC11H15F3N4O4S
Molecular Weight356.33 g/mol
Exact Mass356.08
IUPAC Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate
SMILESCOC(C)C(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H15F3N4O4S/c1-6(21-3)8(19)22-7-4-17(2)5-18(7,20)10-16-15-9(23-10)11(12,13)14/h6-7H,4-5H2,1-3H3
InChIKeyJJUPGPGCTOGAFF-UHFFFAOYSA-N
XLogP1.17
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] 2-methoxypropanoate?
The IUPAC name of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate (CID 88821736) is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate.
What is the SMILES notation for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate?
The canonical SMILES for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate is COC(C)C(=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] 2-methoxypropanoate?
The InChIKey is JJUPGPGCTOGAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O4S/c1-6(21-3)8(19)22-7-4-17(2)5-18(7,20)10-16-15-9(23-10)11(12,13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate?
[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 2-methoxypropanoate has a molecular weight of 356.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2-methoxypropanoate is sourced from PubChem (CID 88821736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).