ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate

C7H7N3O2S2 — CID 139652055

IUPACethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate
SMILESCCOC(=O)c1cn2[nH]c(=S)sc2n1
InChIInChI=1S/C7H7N3O2S2/c1-2-12-5(11)4-3-10-6(8-4)14-7(13)9-10/h3H,2H2,1H3,(H,9,13)
InChIKeyUKXGEPNDWNNCBO-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.63
Rot. Bonds2

About ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate

ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate (PubChem CID 139652055) has the molecular formula C7H7N3O2S2 and a molecular weight of 229.29 g/mol. Its IUPAC name is ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate
PubChem CID139652055
Molecular FormulaC7H7N3O2S2
Molecular Weight229.29 g/mol
Exact Mass229.00
IUPAC Nameethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate
SMILESCCOC(=O)c1cn2[nH]c(=S)sc2n1
InChIInChI=1S/C7H7N3O2S2/c1-2-12-5(11)4-3-10-6(8-4)14-7(13)9-10/h3H,2H2,1H3,(H,9,13)
InChIKeyUKXGEPNDWNNCBO-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-trimethylsilylimidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 125474023
ethyl 7-methyl-5H-imidazo[1,2-b]pyrazole-2-carboxylate
CID 82590214
methyl 2-(2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetate
CID 139652057
ethyl 6-oxo-5H-imidazo[1,2-b]pyridazine-2-carboxylate
CID 131439618
ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
CID 117272800
ethyl 6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine-2-carboxylate
CID 18183087
ethyl 2-phenylimidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 90023168
ethyl 5-pyrrolidin-1-ylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 118971249
ethyl 5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate;hydrate;dihydrochloride
CID 18525864
ethyl 7-chloro-5-oxo-6H-imidazo[1,2-c]pyrimidine-2-carboxylate
CID 118992764
ethyl 2-(azepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80568096
ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate
CID 161241264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
The IUPAC name of ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate (CID 139652055) is ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
The canonical SMILES for ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate is CCOC(=O)c1cn2[nH]c(=S)sc2n1.
What is the InChIKey of ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
The InChIKey is UKXGEPNDWNNCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S2/c1-2-12-5(11)4-3-10-6(8-4)14-7(13)9-10/h3H,2H2,1H3,(H,9,13).
What are the key properties of ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate?
ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate has a molecular weight of 229.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylidene-3H-imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylate is sourced from PubChem (CID 139652055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).