2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate

C14H12FN3O3S — CID 154810948

IUPAC2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
SMILESCOCCOC(=O)c1nn2cc(-c3ccccc3F)nc2s1
InChIInChI=1S/C14H12FN3O3S/c1-20-6-7-21-13(19)12-17-18-8-11(16-14(18)22-12)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3
InChIKeyDITDFGNLKXUFLT-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.40
Rot. Bonds5

About 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate

2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate (PubChem CID 154810948) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
PubChem CID154810948
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
SMILESCOCCOC(=O)c1nn2cc(-c3ccccc3F)nc2s1
InChIInChI=1S/C14H12FN3O3S/c1-20-6-7-21-13(19)12-17-18-8-11(16-14(18)22-12)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3
InChIKeyDITDFGNLKXUFLT-UHFFFAOYSA-N
XLogP2.40
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?
The IUPAC name of 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate (CID 154810948) is 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate is COCCOC(=O)c1nn2cc(-c3ccccc3F)nc2s1.
What is the InChIKey of 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?
The InChIKey is DITDFGNLKXUFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-20-6-7-21-13(19)12-17-18-8-11(16-14(18)22-12)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?
2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate is sourced from PubChem (CID 154810948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).