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

C7H7N3O2S2 — CID 54594134

IUPAC5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid
SMILESCCc1c(C(=O)O)sc2n[nH]c(=S)n12
InChIInChI=1S/C7H7N3O2S2/c1-2-3-4(5(11)12)14-7-9-8-6(13)10(3)7/h2H2,1H3,(H,8,13)(H,11,12)
InChIKeyJYCQFHKGYMLBSU-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.71
Rot. Bonds2

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

5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid (PubChem CID 54594134) has the molecular formula C7H7N3O2S2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid
PubChem CID54594134
Molecular FormulaC7H7N3O2S2
Molecular Weight229.29 g/mol
Exact Mass229.00
IUPAC Name5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid
SMILESCCc1c(C(=O)O)sc2n[nH]c(=S)n12
InChIInChI=1S/C7H7N3O2S2/c1-2-3-4(5(11)12)14-7-9-8-6(13)10(3)7/h2H2,1H3,(H,8,13)(H,11,12)
InChIKeyJYCQFHKGYMLBSU-UHFFFAOYSA-N
XLogP1.71
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.71
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-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
The IUPAC name of 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid (CID 54594134) is 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
The canonical SMILES for 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid is CCc1c(C(=O)O)sc2n[nH]c(=S)n12.
What is the InChIKey of 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
The InChIKey is JYCQFHKGYMLBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S2/c1-2-3-4(5(11)12)14-7-9-8-6(13)10(3)7/h2H2,1H3,(H,8,13)(H,11,12).
What are the key properties of 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid?
5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid has a molecular weight of 229.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid is sourced from PubChem (CID 54594134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).