2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H8F3N3O3S2 — CID 14254451

IUPAC2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C(F)(F)F)nc2sc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C13H8F3N3O3S2/c14-13(15,16)9-6-10(20)19-11(17-9)23-12(18-19)24(21,22)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyOQYIJTXFQMLWCT-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.14
Rot. Bonds3

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

2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254451) has the molecular formula C13H8F3N3O3S2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254451
Molecular FormulaC13H8F3N3O3S2
Molecular Weight375.35 g/mol
Exact Mass375.00
IUPAC Name2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C(F)(F)F)nc2sc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C13H8F3N3O3S2/c14-13(15,16)9-6-10(20)19-11(17-9)23-12(18-19)24(21,22)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyOQYIJTXFQMLWCT-UHFFFAOYSA-N
XLogP2.14
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254451) is 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C(F)(F)F)nc2sc(S(=O)(=O)Cc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OQYIJTXFQMLWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3S2/c14-13(15,16)9-6-10(20)19-11(17-9)23-12(18-19)24(21,22)7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).