[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate

C10H9F3N4O4S — CID 21318278

About [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate

[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate (PubChem CID 21318278) has the molecular formula C10H9F3N4O4S and a molecular weight of 338.27 g/mol. Its IUPAC name is [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate.

Molecular Properties

• Compound Name: [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate
• PubChem CID: 21318278
• Molecular Formula: C10H9F3N4O4S
• Molecular Weight: 338.27 g/mol
• Exact Mass: 338.03
• IUPAC Name: [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate
• SMILES: CCC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)C(=O)N1C
• InChI: InChI=1S/C10H9F3N4O4S/c1-3-4(18)21-6-5(19)17(9(20)16(6)2)8-15-14-7(22-8)10(11,12)13/h6H,3H2,1-2H3
• InChIKey: SJFMETFFTLULQG-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.27
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate?

The IUPAC name of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate (CID 21318278) is [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate.

What is the SMILES notation for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate?

The canonical SMILES for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate is CCC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)C(=O)N1C.

What is the InChIKey of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate?

The InChIKey is SJFMETFFTLULQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O4S/c1-3-4(18)21-6-5(19)17(9(20)16(6)2)8-15-14-7(22-8)10(11,12)13/h6H,3H2,1-2H3.

What are the key properties of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate?

[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate has a molecular weight of 338.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] propanoate is sourced from PubChem (CID 21318278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).