5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride

C7H7ClN2S2 — CID 22069054

IUPAC5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride
SMILESC[n+]1ccc2sc(=S)[nH]c2c1.[Cl-]
InChIInChI=1S/C7H6N2S2.ClH/c1-9-3-2-6-5(4-9)8-7(10)11-6;/h2-4H,1H3;1H
InChIKeyVKWFHUDPDKPPFE-UHFFFAOYSA-N
MW218.73 g/mol
LogP-1.21
Rot. Bonds

About 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride

5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride (PubChem CID 22069054) has the molecular formula C7H7ClN2S2 and a molecular weight of 218.73 g/mol. Its IUPAC name is 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride.

Molecular Properties

Compound Name5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride
PubChem CID22069054
Molecular FormulaC7H7ClN2S2
Molecular Weight218.73 g/mol
Exact Mass217.97
IUPAC Name5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride
SMILESC[n+]1ccc2sc(=S)[nH]c2c1.[Cl-]
InChIInChI=1S/C7H6N2S2.ClH/c1-9-3-2-6-5(4-9)8-7(10)11-6;/h2-4H,1H3;1H
InChIKeyVKWFHUDPDKPPFE-UHFFFAOYSA-N
XLogP-1.21
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride?
The IUPAC name of 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride (CID 22069054) is 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride.
What is the SMILES notation for 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride?
The canonical SMILES for 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride is C[n+]1ccc2sc(=S)[nH]c2c1.[Cl-].
What is the InChIKey of 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride?
The InChIKey is VKWFHUDPDKPPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S2.ClH/c1-9-3-2-6-5(4-9)8-7(10)11-6;/h2-4H,1H3;1H.
What are the key properties of 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride?
5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride has a molecular weight of 218.73 g/mol, XLogP of -1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-thione chloride is sourced from PubChem (CID 22069054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).