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

C₁₄H₁₇ClF₂N₄O₂S — CID 139295425

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

4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 139295425) has the molecular formula C₁₄H₁₇ClF₂N₄O₂S and a molecular weight of 378.83 g/mol. Its IUPAC name is 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
• PubChem CID: 139295425
• Molecular Formula: C₁₄H₁₇ClF₂N₄O₂S
• Molecular Weight: 378.83 g/mol
• Exact Mass: 378.07
• IUPAC Name: 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
• SMILES: COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C)nc2s1
• InChI: InChI=1S/C14H17ClF2N4O2S/c1-8-10(21-13(18-8)24-11(19-21)7-23-2)6-20-5-9(3-12(20)22)4-14(15,16)17/h9H,3-7H2,1-2H3
• InChIKey: SBMQRYWWGAKIOM-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.83
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 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) is 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[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-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C)nc2s1.

What is the InChIKey of 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?

The InChIKey is SBMQRYWWGAKIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N4O2S/c1-8-10(21-13(18-8)24-11(19-21)7-23-2)6-20-5-9(3-12(20)22)4-14(15,16)17/h9H,3-7H2,1-2H3.

What are the key properties of 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?

4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 378.83 g/mol, XLogP of 2.82, 6 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-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139295425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139295425 — identifiers, structure, computed properties (public domain)

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