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

C7H7N3O2S2 — CID 54594135

IUPACmethyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate
SMILESCOC(=O)c1sc2n[nH]c(=S)n2c1C
InChIInChI=1S/C7H7N3O2S2/c1-3-4(5(11)12-2)14-7-9-8-6(13)10(3)7/h1-2H3,(H,8,13)
InChIKeySSDAPAZPLDFJFO-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.55
Rot. Bonds1

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

methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate (PubChem CID 54594135) has the molecular formula C7H7N3O2S2 and a molecular weight of 229.29 g/mol. Its IUPAC name is methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate
PubChem CID54594135
Molecular FormulaC7H7N3O2S2
Molecular Weight229.29 g/mol
Exact Mass229.00
IUPAC Namemethyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate
SMILESCOC(=O)c1sc2n[nH]c(=S)n2c1C
InChIInChI=1S/C7H7N3O2S2/c1-3-4(5(11)12-2)14-7-9-8-6(13)10(3)7/h1-2H3,(H,8,13)
InChIKeySSDAPAZPLDFJFO-UHFFFAOYSA-N
XLogP1.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate?
The IUPAC name of methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate (CID 54594135) is methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate?
The canonical SMILES for methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate is COC(=O)c1sc2n[nH]c(=S)n2c1C.
What is the InChIKey of methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate?
The InChIKey is SSDAPAZPLDFJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S2/c1-3-4(5(11)12-2)14-7-9-8-6(13)10(3)7/h1-2H3,(H,8,13).
What are the key properties of methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate?
methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate has a molecular weight of 229.29 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-sulfanylidene-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylate is sourced from PubChem (CID 54594135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).