2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H10FN3OS2 — CID 133277550

IUPAC2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Sc1nn2c(=O)ccnc2s1)c1ccc(F)cc1
InChIInChI=1S/C13H10FN3OS2/c1-8(9-2-4-10(14)5-3-9)19-13-16-17-11(18)6-7-15-12(17)20-13/h2-8H,1H3
InChIKeyXMBUXGPHATZPBC-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.14
Rot. Bonds3

About 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133277550) has the molecular formula C13H10FN3OS2 and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133277550
Molecular FormulaC13H10FN3OS2
Molecular Weight307.38 g/mol
Exact Mass307.02
IUPAC Name2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Sc1nn2c(=O)ccnc2s1)c1ccc(F)cc1
InChIInChI=1S/C13H10FN3OS2/c1-8(9-2-4-10(14)5-3-9)19-13-16-17-11(18)6-7-15-12(17)20-13/h2-8H,1H3
InChIKeyXMBUXGPHATZPBC-UHFFFAOYSA-N
XLogP3.14
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133277550) is 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(Sc1nn2c(=O)ccnc2s1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XMBUXGPHATZPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS2/c1-8(9-2-4-10(14)5-3-9)19-13-16-17-11(18)6-7-15-12(17)20-13/h2-8H,1H3.
What are the key properties of 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 307.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133277550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).