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

C13H10ClN3O3S2 — CID 14254450

IUPAC2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CCl)nc2sc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C13H10ClN3O3S2/c14-7-10-6-11(18)17-12(15-10)21-13(16-17)22(19,20)8-9-4-2-1-3-5-9/h1-6H,7-8H2
InChIKeyCKUNJLKFEZCWRV-UHFFFAOYSA-N
MW355.83 g/mol
LogP1.86
Rot. Bonds4

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

2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254450) has the molecular formula C13H10ClN3O3S2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254450
Molecular FormulaC13H10ClN3O3S2
Molecular Weight355.83 g/mol
Exact Mass354.99
IUPAC Name2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CCl)nc2sc(S(=O)(=O)Cc3ccccc3)nn12
InChIInChI=1S/C13H10ClN3O3S2/c14-7-10-6-11(18)17-12(15-10)21-13(16-17)22(19,20)8-9-4-2-1-3-5-9/h1-6H,7-8H2
InChIKeyCKUNJLKFEZCWRV-UHFFFAOYSA-N
XLogP1.86
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254450) is 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CCl)nc2sc(S(=O)(=O)Cc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CKUNJLKFEZCWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S2/c14-7-10-6-11(18)17-12(15-10)21-13(16-17)22(19,20)8-9-4-2-1-3-5-9/h1-6H,7-8H2.
What are the key properties of 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 355.83 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).