2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H8FN3O3S2 — CID 14254444

IUPAC2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(F)nc2sc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C12H8FN3O3S2/c13-9-6-10(17)16-11(14-9)20-12(15-16)21(18,19)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRMCMSDJMYCBKQA-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.26
Rot. Bonds3

About 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254444) has the molecular formula C12H8FN3O3S2 and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254444
Molecular FormulaC12H8FN3O3S2
Molecular Weight325.35 g/mol
Exact Mass325.00
IUPAC Name2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(F)nc2sc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C12H8FN3O3S2/c13-9-6-10(17)16-11(14-9)20-12(15-16)21(18,19)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRMCMSDJMYCBKQA-UHFFFAOYSA-N
XLogP1.26
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Benzylsulfanyl-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 383729
2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188223
2-Benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254443
2-Benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254451
7-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20269433
7-[(E)-2-(4-fluorophenyl)ethenyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20269454
7-[2-(4-Fluorophenyl)ethenyl]-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 53692776
2-Benzylsulfanyl-7-[2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 53796757
7-[2-(4-Fluorophenyl)ethenyl]-2-[(4-fluorophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 54558397
2-Benzylsulfonyl-5-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67867775
2-Benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67867938
2-(Benzylthio)-7-hydroxy-5H-1,3,4-thiadiazolo(3,2-a)pyrimidin-5-one
CID 135594371

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254444) is 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(F)nc2sc(S(=O)(=O)Cc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RMCMSDJMYCBKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3S2/c13-9-6-10(17)16-11(14-9)20-12(15-16)21(18,19)7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 325.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).