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

C16H15F3N4O3S — CID 70638234

IUPAC[2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate
SMILESCCCN1CC(OC(=O)c2ccccc2)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C16H15F3N4O3S/c1-2-8-22-9-11(26-12(24)10-6-4-3-5-7-10)23(15(22)25)14-21-20-13(27-14)16(17,18)19/h3-7,11H,2,8-9H2,1H3
InChIKeyMTCNAODIXRMYLC-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.39
Rot. Bonds5

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

[2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate (PubChem CID 70638234) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate.

Molecular Properties

Compound Name[2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate
PubChem CID70638234
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name[2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate
SMILESCCCN1CC(OC(=O)c2ccccc2)N(c2nnc(C(F)(F)F)s2)C1=O
InChIInChI=1S/C16H15F3N4O3S/c1-2-8-22-9-11(26-12(24)10-6-4-3-5-7-10)23(15(22)25)14-21-20-13(27-14)16(17,18)19/h3-7,11H,2,8-9H2,1H3
InChIKeyMTCNAODIXRMYLC-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate?
The IUPAC name of [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate (CID 70638234) is [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate.
What is the SMILES notation for [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate?
The canonical SMILES for [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate is CCCN1CC(OC(=O)c2ccccc2)N(c2nnc(C(F)(F)F)s2)C1=O.
What is the InChIKey of [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate?
The InChIKey is MTCNAODIXRMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-2-8-22-9-11(26-12(24)10-6-4-3-5-7-10)23(15(22)25)14-21-20-13(27-14)16(17,18)19/h3-7,11H,2,8-9H2,1H3.
What are the key properties of [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate?
[2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate has a molecular weight of 400.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] benzoate is sourced from PubChem (CID 70638234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).