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

C13H12ClF5N4O2S — CID 52911614

IUPAC(4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2sc(CO)nn12
InChIInChI=1S/C13H12ClF5N4O2S/c14-12(15,16)2-6-1-9(25)22(3-6)4-7-10(13(17,18)19)20-11-23(7)21-8(5-24)26-11/h6,24H,1-5H2/t6-/m0/s1
InChIKeyNJUMGOFCOKRBAR-LURJTMIESA-N
MW418.78 g/mol
LogP2.87
Rot. Bonds5

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

(4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 52911614) has the molecular formula C13H12ClF5N4O2S and a molecular weight of 418.78 g/mol. Its IUPAC name is (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID52911614
Molecular FormulaC13H12ClF5N4O2S
Molecular Weight418.78 g/mol
Exact Mass418.03
IUPAC Name(4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2sc(CO)nn12
InChIInChI=1S/C13H12ClF5N4O2S/c14-12(15,16)2-6-1-9(25)22(3-6)4-7-10(13(17,18)19)20-11-23(7)21-8(5-24)26-11/h6,24H,1-5H2/t6-/m0/s1
InChIKeyNJUMGOFCOKRBAR-LURJTMIESA-N
XLogP2.87
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
CID 52911732
1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 52911615
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
4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
CID 139295425
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
CID 162242887
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one
CID 118588514
4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one;2,2,2-trifluoroacetic acid
CID 118588628
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one
CID 152517735
1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
CID 15952659
4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951703
[2-(1,1-dideuterioethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 157229489
1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one;4-(2,2-difluoropropyl)-1-(hydroxymethyl)pyrrolidin-2-one;tris(4-(2,2-difluoropropyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one);diiodomethane;iodoform;methane;2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole;molecular iodine
CID 158046659

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (CID 52911614) is (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is O=C1C[C@@H](CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2sc(CO)nn12.
What is the InChIKey of (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is NJUMGOFCOKRBAR-LURJTMIESA-N. The full InChI is InChI=1S/C13H12ClF5N4O2S/c14-12(15,16)2-6-1-9(25)22(3-6)4-7-10(13(17,18)19)20-11-23(7)21-8(5-24)26-11/h6,24H,1-5H2/t6-/m0/s1.
What are the key properties of (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
(4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 418.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 52911614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).