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

C11H13F3N4O3S — CID 70638175

IUPAC[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate
SMILESCCCC(=O)OC1CN(C)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H13F3N4O3S/c1-3-4-7(19)21-6-5-17(2)10(20)18(6)9-16-15-8(22-9)11(12,13)14/h6H,3-5H2,1-2H3
InChIKeyLMYSZIBDMYDDTR-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.10
Rot. Bonds4

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

[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate (PubChem CID 70638175) has the molecular formula C11H13F3N4O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate.

Molecular Properties

Compound Name[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate
PubChem CID70638175
Molecular FormulaC11H13F3N4O3S
Molecular Weight338.31 g/mol
Exact Mass338.07
IUPAC Name[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate
SMILESCCCC(=O)OC1CN(C)C(=O)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H13F3N4O3S/c1-3-4-7(19)21-6-5-17(2)10(20)18(6)9-16-15-8(22-9)11(12,13)14/h6H,3-5H2,1-2H3
InChIKeyLMYSZIBDMYDDTR-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate?
The IUPAC name of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate (CID 70638175) is [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate.
What is the SMILES notation for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate?
The canonical SMILES for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate is CCCC(=O)OC1CN(C)C(=O)N1c1nnc(C(F)(F)F)s1.
What is the InChIKey of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate?
The InChIKey is LMYSZIBDMYDDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3S/c1-3-4-7(19)21-6-5-17(2)10(20)18(6)9-16-15-8(22-9)11(12,13)14/h6H,3-5H2,1-2H3.
What are the key properties of [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate?
[1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate has a molecular weight of 338.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] butanoate is sourced from PubChem (CID 70638175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).