2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine

C11H8N4O2S2 — CID 133425075

IUPAC2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Oc3cccc[n+]3[O-])c2s1
InChIInChI=1S/C11H8N4O2S2/c1-18-11-14-9-8(19-11)10(13-6-12-9)17-7-4-2-3-5-15(7)16/h2-6H,1H3
InChIKeyRNIRNMDKKTVQOH-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.23
Rot. Bonds3

About 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine

2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133425075) has the molecular formula C11H8N4O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133425075
Molecular FormulaC11H8N4O2S2
Molecular Weight292.35 g/mol
Exact Mass292.01
IUPAC Name2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(Oc3cccc[n+]3[O-])c2s1
InChIInChI=1S/C11H8N4O2S2/c1-18-11-14-9-8(19-11)10(13-6-12-9)17-7-4-2-3-5-15(7)16/h2-6H,1H3
InChIKeyRNIRNMDKKTVQOH-UHFFFAOYSA-N
XLogP2.23
TPSA74.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine 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

2-methylsulfanyl-7-(4-methylsulfanylphenoxy)-[1,3]thiazolo[4,5-d]pyrimidine
CID 133425267
7-(3-ethylphenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133424521
6-methyl-4-(1-oxidopyridin-1-ium-2-yl)oxythieno[2,3-d]pyrimidine
CID 133407550
7-(4-chloro-2-nitrophenoxy)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 133426208
5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one
CID 133486432
7-ethyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 139355810
N-methyl-2-methylsulfanyl-N-(1-phenylethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133334485
1-oxido-2-(2,4,6-trimethylphenoxy)pyridin-1-ium
CID 140976101
N-(2-methylpropyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 156900793
2-methylsulfanyl-N-(2-methylsulfanylethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133391775
N-[(2-cyclobutyloxyphenyl)methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133308798
iron;2-methoxy-1-oxidopyridin-1-ium
CID 175100499

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine (CID 133425075) is 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine is CSc1nc2ncnc(Oc3cccc[n+]3[O-])c2s1.
What is the InChIKey of 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is RNIRNMDKKTVQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S2/c1-18-11-14-9-8(19-11)10(13-6-12-9)17-7-4-2-3-5-15(7)16/h2-6H,1H3.
What are the key properties of 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine?
2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 292.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-(1-oxidopyridin-1-ium-2-yl)oxy-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133425075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).