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

C12H8ClN3OS2 — CID 67925918

IUPAC2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(Cl)n2nc(SCc3ccccc3)sc2n1
InChIInChI=1S/C12H8ClN3OS2/c13-9-6-10(17)14-11-16(9)15-12(19-11)18-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyDDVQWJXPALVUHO-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.10
Rot. Bonds3

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

2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 67925918) has the molecular formula C12H8ClN3OS2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID67925918
Molecular FormulaC12H8ClN3OS2
Molecular Weight309.80 g/mol
Exact Mass308.98
IUPAC Name2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(Cl)n2nc(SCc3ccccc3)sc2n1
InChIInChI=1S/C12H8ClN3OS2/c13-9-6-10(17)14-11-16(9)15-12(19-11)18-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyDDVQWJXPALVUHO-UHFFFAOYSA-N
XLogP3.10
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 67925918) is 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is O=c1cc(Cl)n2nc(SCc3ccccc3)sc2n1.
What is the InChIKey of 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DDVQWJXPALVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS2/c13-9-6-10(17)14-11-16(9)15-12(19-11)18-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 309.80 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 67925918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).