methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate

C7H7N3O2S2 — CID 139652057

IUPACmethyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate
SMILESCOC(=O)Cc1cn2[nH]c(=S)sc2n1
InChIInChI=1S/C7H7N3O2S2/c1-12-5(11)2-4-3-10-6(8-4)14-7(13)9-10/h3H,2H2,1H3,(H,9,13)
InChIKeyHQLDEEXCBYJGEV-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.17
Rot. Bonds2

About methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate

methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate (PubChem CID 139652057) has the molecular formula C7H7N3O2S2 and a molecular weight of 229.29 g/mol. Its IUPAC name is methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate
PubChem CID139652057
Molecular FormulaC7H7N3O2S2
Molecular Weight229.29 g/mol
Exact Mass229.00
IUPAC Namemethyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate
SMILESCOC(=O)Cc1cn2[nH]c(=S)sc2n1
InChIInChI=1S/C7H7N3O2S2/c1-12-5(11)2-4-3-10-6(8-4)14-7(13)9-10/h3H,2H2,1H3,(H,9,13)
InChIKeyHQLDEEXCBYJGEV-UHFFFAOYSA-N
XLogP1.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.17
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 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate?
The IUPAC name of methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate (CID 139652057) is methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate.
What is the SMILES notation for methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate?
The canonical SMILES for methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate is COC(=O)Cc1cn2[nH]c(=S)sc2n1.
What is the InChIKey of methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate?
The InChIKey is HQLDEEXCBYJGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S2/c1-12-5(11)2-4-3-10-6(8-4)14-7(13)9-10/h3H,2H2,1H3,(H,9,13).
What are the key properties of methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate?
methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate has a molecular weight of 229.29 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate is sourced from PubChem (CID 139652057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).