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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate

C29H28ClF10N9O6S2 — CID 159873149

IUPAC4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)N(Cc2c(C(F)(F)F)nc3sc(COC)nn23)CC1C=C(F)F.O=C1CC(CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2sc(CO)nn12
InChIInChI=1S/C16H16F5N5O4S.C13H12ClF5N4O2S/c1-3-30-15(28)25-8(4-10(17)18)5-24(14(25)27)6-9-12(16(19,20)21)22-13-26(9)23-11(31-13)7-29-2;14-12(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/h4,8H,3,5-7H2,1-2H3;6,24H,1-5H2
InChIKeyNSOHVVHLLJPPEB-UHFFFAOYSA-N
MW888.17 g/mol
LogP6.37
Rot. Bonds11

About 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate

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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 159873149) has the molecular formula C29H28ClF10N9O6S2 and a molecular weight of 888.17 g/mol. Its IUPAC name is 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Name4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate
PubChem CID159873149
Molecular FormulaC29H28ClF10N9O6S2
Molecular Weight888.17 g/mol
Exact Mass887.11
IUPAC Name4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)N(Cc2c(C(F)(F)F)nc3sc(COC)nn23)CC1C=C(F)F.O=C1CC(CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2sc(CO)nn12
InChIInChI=1S/C16H16F5N5O4S.C13H12ClF5N4O2S/c1-3-30-15(28)25-8(4-10(17)18)5-24(14(25)27)6-9-12(16(19,20)21)22-13-26(9)23-11(31-13)7-29-2;14-12(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/h4,8H,3,5-7H2,1-2H3;6,24H,1-5H2
InChIKeyNSOHVVHLLJPPEB-UHFFFAOYSA-N
XLogP6.37
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.17
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate (CID 159873149) is 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate is CCOC(=O)N1C(=O)N(Cc2c(C(F)(F)F)nc3sc(COC)nn23)CC1C=C(F)F.O=C1CC(CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2sc(CO)nn12.
What is the InChIKey of 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is NSOHVVHLLJPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N5O4S.C13H12ClF5N4O2S/c1-3-30-15(28)25-8(4-10(17)18)5-24(14(25)27)6-9-12(16(19,20)21)22-13-26(9)23-11(31-13)7-29-2;14-12(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/h4,8H,3,5-7H2,1-2H3;6,24H,1-5H2.
What are the key properties of 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate?
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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 888.17 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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;ethyl 5-(2,2-difluoroethenyl)-3-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 159873149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).