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

C12H9N3O2S2 — CID 135594371

IUPAC2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(O)nc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C12H9N3O2S2/c16-9-6-10(17)15-11(13-9)19-12(14-15)18-7-8-4-2-1-3-5-8/h1-6,16H,7H2
InChIKeyOWZBIPBMKWHBJJ-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.15
Rot. Bonds3

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

2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135594371) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135594371
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(O)nc2sc(SCc3ccccc3)nn12
InChIInChI=1S/C12H9N3O2S2/c16-9-6-10(17)15-11(13-9)19-12(14-15)18-7-8-4-2-1-3-5-8/h1-6,16H,7H2
InChIKeyOWZBIPBMKWHBJJ-UHFFFAOYSA-N
XLogP2.15
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-5-chloro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67925918
2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188223
7-hydroxy-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135721986
2-benzylsulfanyl-5-(2-trimethylsilylethynyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 67925923
2-benzylsulfanyl-6-methoxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 14254423
2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 135510983
[(1S,2S)-1-(6-benzylsulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-2-methylbutyl]azanium
CID 2040192
2-(naphthalen-1-ylmethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 86870712
7-hydroxy-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135403913
2-benzylsulfanyl-1,3-benzothiazol-6-ol
CID 14749857
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
2-ethylsulfanyl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 838773

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135594371) is 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(O)nc2sc(SCc3ccccc3)nn12.
What is the InChIKey of 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OWZBIPBMKWHBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c16-9-6-10(17)15-11(13-9)19-12(14-15)18-7-8-4-2-1-3-5-8/h1-6,16H,7H2.
What are the key properties of 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 291.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-hydroxy-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135594371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).