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

C14H15ClF4N4O2S — CID 52911735

IUPAC4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESCOCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)F)nc2s1
InChIInChI=1S/C14H15ClF4N4O2S/c1-25-6-9-21-23-8(11(12(16)17)20-13(23)26-9)5-22-4-7(2-10(22)24)3-14(15,18)19/h7,12H,2-6H2,1H3
InChIKeyHCJBZYUEYYNPLY-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.44
Rot. Bonds7

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

4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 52911735) has the molecular formula C14H15ClF4N4O2S and a molecular weight of 414.81 g/mol. Its IUPAC name is 4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)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-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID52911735
Molecular FormulaC14H15ClF4N4O2S
Molecular Weight414.81 g/mol
Exact Mass414.05
IUPAC Name4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESCOCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)F)nc2s1
InChIInChI=1S/C14H15ClF4N4O2S/c1-25-6-9-21-23-8(11(12(16)17)20-13(23)26-9)5-22-4-7(2-10(22)24)3-14(15,18)19/h7,12H,2-6H2,1H3
InChIKeyHCJBZYUEYYNPLY-UHFFFAOYSA-N
XLogP3.44
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.44
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-(difluoromethyl)-2-(methoxymethyl)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-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (CID 52911735) is 4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)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-(difluoromethyl)-2-(methoxymethyl)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-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)F)nc2s1.
What is the InChIKey of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is HCJBZYUEYYNPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF4N4O2S/c1-25-6-9-21-23-8(11(12(16)17)20-13(23)26-9)5-22-4-7(2-10(22)24)3-14(15,18)19/h7,12H,2-6H2,1H3.
What are the key properties of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
4-(2-chloro-2,2-difluoroethyl)-1-[[6-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 414.81 g/mol, XLogP of 3.44, 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-(difluoromethyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 52911735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).