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

C13H16ClFN4O2S — CID 52911795

IUPAC1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one
SMILESCOCc1nn2c(CN3CC(CCF)CC3=O)c(Cl)nc2s1
InChIInChI=1S/C13H16ClFN4O2S/c1-21-7-10-17-19-9(12(14)16-13(19)22-10)6-18-5-8(2-3-15)4-11(18)20/h8H,2-7H2,1H3
InChIKeyWCUGNFMWFSMXEV-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.30
Rot. Bonds6

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

1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one (PubChem CID 52911795) has the molecular formula C13H16ClFN4O2S and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one
PubChem CID52911795
Molecular FormulaC13H16ClFN4O2S
Molecular Weight346.82 g/mol
Exact Mass346.07
IUPAC Name1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one
SMILESCOCc1nn2c(CN3CC(CCF)CC3=O)c(Cl)nc2s1
InChIInChI=1S/C13H16ClFN4O2S/c1-21-7-10-17-19-9(12(14)16-13(19)22-10)6-18-5-8(2-3-15)4-11(18)20/h8H,2-7H2,1H3
InChIKeyWCUGNFMWFSMXEV-UHFFFAOYSA-N
XLogP2.30
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one?
The IUPAC name of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one (CID 52911795) is 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one is COCc1nn2c(CN3CC(CCF)CC3=O)c(Cl)nc2s1.
What is the InChIKey of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one?
The InChIKey is WCUGNFMWFSMXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O2S/c1-21-7-10-17-19-9(12(14)16-13(19)22-10)6-18-5-8(2-3-15)4-11(18)20/h8H,2-7H2,1H3.
What are the key properties of 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one?
1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one has a molecular weight of 346.82 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2-fluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 52911795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).