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

C13H11N3OS2 — CID 14254420

IUPAC2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cnc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C13H11N3OS2/c1-9-7-14-12-16(11(9)17)15-13(19-12)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyHIGSYSWGWXBEQZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.75
Rot. Bonds3

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

2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 14254420) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID14254420
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cnc2sc(SCc3ccccc3)nn2c1=O
InChIInChI=1S/C13H11N3OS2/c1-9-7-14-12-16(11(9)17)15-13(19-12)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyHIGSYSWGWXBEQZ-UHFFFAOYSA-N
XLogP2.75
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 14254420) is 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cnc2sc(SCc3ccccc3)nn2c1=O.
What is the InChIKey of 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HIGSYSWGWXBEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-9-7-14-12-16(11(9)17)15-13(19-12)18-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 289.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 14254420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).