2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C13H11N3OS — CID 12783527

IUPAC2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1nn2c(C=O)c(-c3ccccc3)nc2s1
InChIInChI=1S/C13H11N3OS/c1-2-11-15-16-10(8-17)12(14-13(16)18-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyVUYODOBEQJILQE-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.83
Rot. Bonds3

About 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 12783527) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID12783527
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1nn2c(C=O)c(-c3ccccc3)nc2s1
InChIInChI=1S/C13H11N3OS/c1-2-11-15-16-10(8-17)12(14-13(16)18-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyVUYODOBEQJILQE-UHFFFAOYSA-N
XLogP2.83
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 12783527) is 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CCc1nn2c(C=O)c(-c3ccccc3)nc2s1.
What is the InChIKey of 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is VUYODOBEQJILQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-2-11-15-16-10(8-17)12(14-13(16)18-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 257.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 12783527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).