2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate

C15H16N2O3S2 — CID 18759539

IUPAC2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1nc2c(ccc[n+]2C)s1
InChIInChI=1S/C8H9N2S.C7H8O3S/c1-6-9-8-7(11-6)4-3-5-10(8)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMOWYTQRHMIHLDW-UHFFFAOYSA-M
MW336.44 g/mol
LogP2.33
Rot. Bonds1

About 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate

2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate (PubChem CID 18759539) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate
PubChem CID18759539
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1nc2c(ccc[n+]2C)s1
InChIInChI=1S/C8H9N2S.C7H8O3S/c1-6-9-8-7(11-6)4-3-5-10(8)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMOWYTQRHMIHLDW-UHFFFAOYSA-M
XLogP2.33
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate with MolForge

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
CID 43833965
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate
CID 21178163
4-methylbenzenesulfonate;1,2,5-trimethylpyrazin-1-ium
CID 122691152
2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate?
The IUPAC name of 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate (CID 18759539) is 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1nc2c(ccc[n+]2C)s1.
What is the InChIKey of 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate?
The InChIKey is MOWYTQRHMIHLDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9N2S.C7H8O3S/c1-6-9-8-7(11-6)4-3-5-10(8)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate?
2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate has a molecular weight of 336.44 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-[1,3]thiazolo[4,5-b]pyridin-4-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 18759539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).