2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H10ClN3OS2 — CID 14254422

IUPAC2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1c(Cl)nc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C13H10ClN3OS2/c1-8-10(14)15-12-17(11(8)18)16-13(20-12)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCIAMSXXGDXHNOE-UHFFFAOYSA-N
MW323.83 g/mol
LogP3.41
Rot. Bonds3

About 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254422) has the molecular formula C13H10ClN3OS2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254422
Molecular FormulaC13H10ClN3OS2
Molecular Weight323.83 g/mol
Exact Mass323.00
IUPAC Name2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1c(Cl)nc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C13H10ClN3OS2/c1-8-10(14)15-12-17(11(8)18)16-13(20-12)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCIAMSXXGDXHNOE-UHFFFAOYSA-N
XLogP3.41
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254422) is 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1c(Cl)nc2sc(SCc3ccccc3)nn2c1=O.
What is the InChIKey of 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CIAMSXXGDXHNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS2/c1-8-10(14)15-12-17(11(8)18)16-13(20-12)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 323.83 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-chloro-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).