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

C20H14FN3OS2 — CID 13188223

IUPAC2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(/C=C/c2ccc(F)cc2)nc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C20H14FN3OS2/c21-16-9-6-14(7-10-16)8-11-17-12-18(25)24-19(22-17)27-20(23-24)26-13-15-4-2-1-3-5-15/h1-12H,13H2/b11-8+
InChIKeyFFNUDWMFSQMPTQ-DHZHZOJOSA-N
MW395.48 g/mol
LogP4.75
Rot. Bonds5

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

2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 13188223) has the molecular formula C20H14FN3OS2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID13188223
Molecular FormulaC20H14FN3OS2
Molecular Weight395.48 g/mol
Exact Mass395.06
IUPAC Name2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(/C=C/c2ccc(F)cc2)nc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C20H14FN3OS2/c21-16-9-6-14(7-10-16)8-11-17-12-18(25)24-19(22-17)27-20(23-24)26-13-15-4-2-1-3-5-15/h1-12H,13H2/b11-8+
InChIKeyFFNUDWMFSQMPTQ-DHZHZOJOSA-N
XLogP4.75
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 13188223) is 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(/C=C/c2ccc(F)cc2)nc2sc(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FFNUDWMFSQMPTQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H14FN3OS2/c21-16-9-6-14(7-10-16)8-11-17-12-18(25)24-19(22-17)27-20(23-24)26-13-15-4-2-1-3-5-15/h1-12H,13H2/b11-8+.
What are the key properties of 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 395.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 13188223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).