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

C20H13F2N3OS2 — CID 54558397

IUPAC7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C=Cc2ccc(F)cc2)nc2sc(SCc3ccc(F)cc3)nn12
InChIInChI=1S/C20H13F2N3OS2/c21-15-6-1-13(2-7-15)5-10-17-11-18(26)25-19(23-17)28-20(24-25)27-12-14-3-8-16(22)9-4-14/h1-11H,12H2
InChIKeyZOUUACNLVZKTLD-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.89
Rot. Bonds5

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

7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 54558397) has the molecular formula C20H13F2N3OS2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID54558397
Molecular FormulaC20H13F2N3OS2
Molecular Weight413.47 g/mol
Exact Mass413.05
IUPAC Name7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C=Cc2ccc(F)cc2)nc2sc(SCc3ccc(F)cc3)nn12
InChIInChI=1S/C20H13F2N3OS2/c21-15-6-1-13(2-7-15)5-10-17-11-18(26)25-19(23-17)28-20(24-25)27-12-14-3-8-16(22)9-4-14/h1-11H,12H2
InChIKeyZOUUACNLVZKTLD-UHFFFAOYSA-N
XLogP4.89
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 54558397) is 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C=Cc2ccc(F)cc2)nc2sc(SCc3ccc(F)cc3)nn12.
What is the InChIKey of 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZOUUACNLVZKTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3OS2/c21-15-6-1-13(2-7-15)5-10-17-11-18(26)25-19(23-17)28-20(24-25)27-12-14-3-8-16(22)9-4-14/h1-11H,12H2.
What are the key properties of 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 413.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 54558397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).