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

C10H12N2O3S3 — CID 47359347

IUPAC7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCS(=O)(=O)CCSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C10H12N2O3S3/c1-18(14,15)5-4-16-7-8-6-9(13)12-2-3-17-10(12)11-8/h2-3,6H,4-5,7H2,1H3
InChIKeyGQODEFXFDNSXCN-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.03
Rot. Bonds5

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

7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47359347) has the molecular formula C10H12N2O3S3 and a molecular weight of 304.42 g/mol. Its IUPAC name is 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47359347
Molecular FormulaC10H12N2O3S3
Molecular Weight304.42 g/mol
Exact Mass304.00
IUPAC Name7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCS(=O)(=O)CCSCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C10H12N2O3S3/c1-18(14,15)5-4-16-7-8-6-9(13)12-2-3-17-10(12)11-8/h2-3,6H,4-5,7H2,1H3
InChIKeyGQODEFXFDNSXCN-UHFFFAOYSA-N
XLogP1.03
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.03
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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Related Compounds

7-(3-aminobutylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66232840
7-(but-2-ynylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86794266
N-ethyl-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134063399
7-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47110967
N-(4-acetamidophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 46635043
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl N'-methylcarbamimidothioate
CID 8776315
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
7-(methylaminomethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127002284
2-[ethyl-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 119206174
N-(1-aminopropan-2-yl)-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 119582961
N-(1-adamantyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168939
7-[(2-amino-4-methylphenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43302546

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47359347) is 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CS(=O)(=O)CCSCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GQODEFXFDNSXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S3/c1-18(14,15)5-4-16-7-8-6-9(13)12-2-3-17-10(12)11-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 304.42 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47359347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).