2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole

C12H10N4O2S — CID 19209390

IUPAC2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C12H10N4O2S/c1-2-11-14-15-7-10(13-12(15)19-11)8-3-5-9(6-4-8)16(17)18/h3-7H,2H2,1H3
InChIKeyXRBQPJJKAVKOKB-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.93
Rot. Bonds3

About 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 19209390) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID19209390
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C12H10N4O2S/c1-2-11-14-15-7-10(13-12(15)19-11)8-3-5-9(6-4-8)16(17)18/h3-7H,2H2,1H3
InChIKeyXRBQPJJKAVKOKB-UHFFFAOYSA-N
XLogP2.93
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 19209390) is 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCc1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1.
What is the InChIKey of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is XRBQPJJKAVKOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-2-11-14-15-7-10(13-12(15)19-11)8-3-5-9(6-4-8)16(17)18/h3-7H,2H2,1H3.
What are the key properties of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 274.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 19209390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).