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

C9H7F3N4O4S — CID 21318277

IUPAC[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
SMILESCC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)C(=O)N1C
InChIInChI=1S/C9H7F3N4O4S/c1-3(17)20-5-4(18)16(8(19)15(5)2)7-14-13-6(21-7)9(10,11)12/h5H,1-2H3
InChIKeyZZEOUIGVOCPTTJ-UHFFFAOYSA-N
MW324.24 g/mol
LogP0.84
Rot. Bonds2

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

[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate (PubChem CID 21318277) has the molecular formula C9H7F3N4O4S and a molecular weight of 324.24 g/mol. Its IUPAC name is [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate.

Molecular Properties

Compound Name[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
PubChem CID21318277
Molecular FormulaC9H7F3N4O4S
Molecular Weight324.24 g/mol
Exact Mass324.01
IUPAC Name[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate
SMILESCC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)C(=O)N1C
InChIInChI=1S/C9H7F3N4O4S/c1-3(17)20-5-4(18)16(8(19)15(5)2)7-14-13-6(21-7)9(10,11)12/h5H,1-2H3
InChIKeyZZEOUIGVOCPTTJ-UHFFFAOYSA-N
XLogP0.84
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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] acetate?
The IUPAC name of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate (CID 21318277) is [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate.
What is the SMILES notation for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate?
The canonical SMILES for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate is CC(=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] acetate?
The InChIKey is ZZEOUIGVOCPTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O4S/c1-3(17)20-5-4(18)16(8(19)15(5)2)7-14-13-6(21-7)9(10,11)12/h5H,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] acetate?
[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] acetate has a molecular weight of 324.24 g/mol, XLogP of 0.84, 2 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] acetate is sourced from PubChem (CID 21318277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).