3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C11H14N2O3S3 — CID 47359365

IUPAC3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSCCS(C)(=O)=O)cc(=O)n12
InChIInChI=1S/C11H14N2O3S3/c1-8-6-18-11-12-9(5-10(14)13(8)11)7-17-3-4-19(2,15)16/h5-6H,3-4,7H2,1-2H3
InChIKeyVDTFVWLBWNMRKR-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.34
Rot. Bonds5

About 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47359365) has the molecular formula C11H14N2O3S3 and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47359365
Molecular FormulaC11H14N2O3S3
Molecular Weight318.44 g/mol
Exact Mass318.02
IUPAC Name3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSCCS(C)(=O)=O)cc(=O)n12
InChIInChI=1S/C11H14N2O3S3/c1-8-6-18-11-12-9(5-10(14)13(8)11)7-17-3-4-19(2,15)16/h5-6H,3-4,7H2,1-2H3
InChIKeyVDTFVWLBWNMRKR-UHFFFAOYSA-N
XLogP1.34
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47359365) is 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSCCS(C)(=O)=O)cc(=O)n12.
What is the InChIKey of 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VDTFVWLBWNMRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S3/c1-8-6-18-11-12-9(5-10(14)13(8)11)7-17-3-4-19(2,15)16/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 318.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47359365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).