2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C12H8FN3O3S2 — CID 67867938

IUPAC2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=c1nc2sc(S(=O)(=O)Cc3ccccc3)nn2cc1F
InChIInChI=1S/C12H8FN3O3S2/c13-9-6-16-11(14-10(9)17)20-12(15-16)21(18,19)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyHAHMRFQEKIKTGS-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.26
Rot. Bonds3

About 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67867938) has the molecular formula C12H8FN3O3S2 and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67867938
Molecular FormulaC12H8FN3O3S2
Molecular Weight325.35 g/mol
Exact Mass325.00
IUPAC Name2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=c1nc2sc(S(=O)(=O)Cc3ccccc3)nn2cc1F
InChIInChI=1S/C12H8FN3O3S2/c13-9-6-16-11(14-10(9)17)20-12(15-16)21(18,19)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyHAHMRFQEKIKTGS-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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67867938) is 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is O=c1nc2sc(S(=O)(=O)Cc3ccccc3)nn2cc1F.
What is the InChIKey of 2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HAHMRFQEKIKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3S2/c13-9-6-16-11(14-10(9)17)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-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-benzylsulfonyl-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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-6-fluoro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67867938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).