6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C6H4ClN3O3S2 — CID 117060060

IUPAC6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCS(=O)(=O)c1nn2cc(Cl)c(=O)nc2s1
InChIInChI=1S/C6H4ClN3O3S2/c1-15(12,13)6-9-10-2-3(7)4(11)8-5(10)14-6/h2H,1H3
InChIKeyPJBJWZNVOHSCDY-UHFFFAOYSA-N
MW265.70 g/mol
LogP0.21
Rot. Bonds1

About 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 117060060) has the molecular formula C6H4ClN3O3S2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID117060060
Molecular FormulaC6H4ClN3O3S2
Molecular Weight265.70 g/mol
Exact Mass264.94
IUPAC Name6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESCS(=O)(=O)c1nn2cc(Cl)c(=O)nc2s1
InChIInChI=1S/C6H4ClN3O3S2/c1-15(12,13)6-9-10-2-3(7)4(11)8-5(10)14-6/h2H,1H3
InChIKeyPJBJWZNVOHSCDY-UHFFFAOYSA-N
XLogP0.21
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 117060060) is 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is CS(=O)(=O)c1nn2cc(Cl)c(=O)nc2s1.
What is the InChIKey of 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is PJBJWZNVOHSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O3S2/c1-15(12,13)6-9-10-2-3(7)4(11)8-5(10)14-6/h2H,1H3.
What are the key properties of 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 265.70 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 117060060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).