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

C15H14FN3OS2 — CID 133277551

IUPAC7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(SC(C)c3ccc(F)cc3)sc2n1
InChIInChI=1S/C15H14FN3OS2/c1-3-12-8-13(20)19-14(17-12)22-15(18-19)21-9(2)10-4-6-11(16)7-5-10/h4-9H,3H2,1-2H3
InChIKeySZRZVYVZPOAKCO-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.71
Rot. Bonds4

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

7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133277551) has the molecular formula C15H14FN3OS2 and a molecular weight of 335.43 g/mol. Its IUPAC name is 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133277551
Molecular FormulaC15H14FN3OS2
Molecular Weight335.43 g/mol
Exact Mass335.06
IUPAC Name7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(SC(C)c3ccc(F)cc3)sc2n1
InChIInChI=1S/C15H14FN3OS2/c1-3-12-8-13(20)19-14(17-12)22-15(18-19)21-9(2)10-4-6-11(16)7-5-10/h4-9H,3H2,1-2H3
InChIKeySZRZVYVZPOAKCO-UHFFFAOYSA-N
XLogP3.71
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133277551) is 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(SC(C)c3ccc(F)cc3)sc2n1.
What is the InChIKey of 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SZRZVYVZPOAKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS2/c1-3-12-8-13(20)19-14(17-12)22-15(18-19)21-9(2)10-4-6-11(16)7-5-10/h4-9H,3H2,1-2H3.
What are the key properties of 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 335.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[1-(4-fluorophenyl)ethylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133277551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).