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

C17H18N2O2S2 — CID 51168881

IUPAC3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccccc1OCCSCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C17H18N2O2S2/c1-12-5-3-4-6-15(12)21-7-8-22-11-14-9-16(20)19-13(2)10-23-17(19)18-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYWEGWFFVCFMZBE-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.69
Rot. Bonds6

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

3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51168881) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51168881
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccccc1OCCSCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C17H18N2O2S2/c1-12-5-3-4-6-15(12)21-7-8-22-11-14-9-16(20)19-13(2)10-23-17(19)18-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYWEGWFFVCFMZBE-UHFFFAOYSA-N
XLogP3.69
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[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

Related Compounds

7-[2-(2-fluorophenoxy)ethylsulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17393734
N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
CID 20939266
7-(furan-2-ylmethylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20873947
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
N-(2-chlorophenyl)-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanamide
CID 55629908
3-methyl-7-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55510653
3-methyl-7-(quinolin-8-ylmethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51291358
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-naphthalen-1-ylacetamide
CID 46346316
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
7-(1-aminopropan-2-ylsulfanylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66219107
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 51168973
7-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42951128

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51168881) is 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccccc1OCCSCc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YWEGWFFVCFMZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-12-5-3-4-6-15(12)21-7-8-22-11-14-9-16(20)19-13(2)10-23-17(19)18-14/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 346.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-(2-methylphenoxy)ethylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51168881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).