5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid

C6H5N3O2S2 — CID 54593922

IUPAC5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2n[nH]c(=S)n12
InChIInChI=1S/C6H5N3O2S2/c1-2-3(4(10)11)13-6-8-7-5(12)9(2)6/h1H3,(H,7,12)(H,10,11)
InChIKeyRVHKKUGGPFYLAX-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.46
Rot. Bonds1

About 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid

5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid (PubChem CID 54593922) has the molecular formula C6H5N3O2S2 and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid
PubChem CID54593922
Molecular FormulaC6H5N3O2S2
Molecular Weight215.26 g/mol
Exact Mass214.98
IUPAC Name5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2n[nH]c(=S)n12
InChIInChI=1S/C6H5N3O2S2/c1-2-3(4(10)11)13-6-8-7-5(12)9(2)6/h1H3,(H,7,12)(H,10,11)
InChIKeyRVHKKUGGPFYLAX-UHFFFAOYSA-N
XLogP1.46
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
The IUPAC name of 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid (CID 54593922) is 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid.
What is the SMILES notation for 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
The canonical SMILES for 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid is Cc1c(C(=O)O)sc2n[nH]c(=S)n12.
What is the InChIKey of 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
The InChIKey is RVHKKUGGPFYLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2S2/c1-2-3(4(10)11)13-6-8-7-5(12)9(2)6/h1H3,(H,7,12)(H,10,11).
What are the key properties of 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid has a molecular weight of 215.26 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid is sourced from PubChem (CID 54593922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).