4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one

C14H13Cl2F5N4O2S — CID 52911734

IUPAC4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Cl)CN1Cc1c(Cl)nc2sc(COCC(F)(F)F)nn12
InChIInChI=1S/C14H13Cl2F5N4O2S/c15-11-8(4-24-3-7(1-10(24)26)2-13(16,17)18)25-12(22-11)28-9(23-25)5-27-6-14(19,20)21/h7H,1-6H2
InChIKeyYXOAMRMNLMTAGB-UHFFFAOYSA-N
MW467.25 g/mol
LogP4.09
Rot. Bonds7

About 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one

4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 52911734) has the molecular formula C14H13Cl2F5N4O2S and a molecular weight of 467.25 g/mol. Its IUPAC name is 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID52911734
Molecular FormulaC14H13Cl2F5N4O2S
Molecular Weight467.25 g/mol
Exact Mass466.01
IUPAC Name4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Cl)CN1Cc1c(Cl)nc2sc(COCC(F)(F)F)nn12
InChIInChI=1S/C14H13Cl2F5N4O2S/c15-11-8(4-24-3-7(1-10(24)26)2-13(16,17)18)25-12(22-11)28-9(23-25)5-27-6-14(19,20)21/h7H,1-6H2
InChIKeyYXOAMRMNLMTAGB-UHFFFAOYSA-N
XLogP4.09
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.25
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (CID 52911734) is 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is O=C1CC(CC(F)(F)Cl)CN1Cc1c(Cl)nc2sc(COCC(F)(F)F)nn12.
What is the InChIKey of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is YXOAMRMNLMTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F5N4O2S/c15-11-8(4-24-3-7(1-10(24)26)2-13(16,17)18)25-12(22-11)28-9(23-25)5-27-6-14(19,20)21/h7H,1-6H2.
What are the key properties of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 467.25 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 52911734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).