2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H16ClFN4OS — CID 166278873

IUPAC2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCCC3c3cc(F)ccc3Cl)sc2n1
InChIInChI=1S/C17H16ClFN4OS/c1-2-11-9-15(24)23-16(20-11)25-17(21-23)22-7-3-4-14(22)12-8-10(19)5-6-13(12)18/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyFHIIOBDHBOIBHC-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.85
Rot. Bonds3

About 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 166278873) has the molecular formula C17H16ClFN4OS and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID166278873
Molecular FormulaC17H16ClFN4OS
Molecular Weight378.86 g/mol
Exact Mass378.07
IUPAC Name2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N3CCCC3c3cc(F)ccc3Cl)sc2n1
InChIInChI=1S/C17H16ClFN4OS/c1-2-11-9-15(24)23-16(20-11)25-17(21-23)22-7-3-4-14(22)12-8-10(19)5-6-13(12)18/h5-6,8-9,14H,2-4,7H2,1H3
InChIKeyFHIIOBDHBOIBHC-UHFFFAOYSA-N
XLogP3.85
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 166278873) is 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N3CCCC3c3cc(F)ccc3Cl)sc2n1.
What is the InChIKey of 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FHIIOBDHBOIBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4OS/c1-2-11-9-15(24)23-16(20-11)25-17(21-23)22-7-3-4-14(22)12-8-10(19)5-6-13(12)18/h5-6,8-9,14H,2-4,7H2,1H3.
What are the key properties of 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 378.86 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 166278873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).