6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C16H16FN3OS — CID 39197889

IUPAC6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCC(CC)c1nn2c(C=O)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C16H16FN3OS/c1-3-10(4-2)15-19-20-13(9-21)14(18-16(20)22-15)11-5-7-12(17)8-6-11/h5-10H,3-4H2,1-2H3
InChIKeyIQEQBCXVHPJNJC-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.31
Rot. Bonds5

About 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39197889) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39197889
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCC(CC)c1nn2c(C=O)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C16H16FN3OS/c1-3-10(4-2)15-19-20-13(9-21)14(18-16(20)22-15)11-5-7-12(17)8-6-11/h5-10H,3-4H2,1-2H3
InChIKeyIQEQBCXVHPJNJC-UHFFFAOYSA-N
XLogP4.31
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.31
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 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39197889) is 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CCC(CC)c1nn2c(C=O)c(-c3ccc(F)cc3)nc2s1.
What is the InChIKey of 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is IQEQBCXVHPJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-3-10(4-2)15-19-20-13(9-21)14(18-16(20)22-15)11-5-7-12(17)8-6-11/h5-10H,3-4H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 317.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39197889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).