3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C22H19FN2OS — CID 39198530

IUPAC3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCC(C)(C)c1ccc(-c2csc3nc(-c4ccc(F)cc4)c(C=O)n23)cc1
InChIInChI=1S/C22H19FN2OS/c1-22(2,3)16-8-4-14(5-9-16)19-13-27-21-24-20(18(12-26)25(19)21)15-6-10-17(23)11-7-15/h4-13H,1-3H3
InChIKeyMBHODFHAGLCMAY-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.98
Rot. Bonds3

About 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 39198530) has the molecular formula C22H19FN2OS and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID39198530
Molecular FormulaC22H19FN2OS
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC Name3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCC(C)(C)c1ccc(-c2csc3nc(-c4ccc(F)cc4)c(C=O)n23)cc1
InChIInChI=1S/C22H19FN2OS/c1-22(2,3)16-8-4-14(5-9-16)19-13-27-21-24-20(18(12-26)25(19)21)15-6-10-17(23)11-7-15/h4-13H,1-3H3
InChIKeyMBHODFHAGLCMAY-UHFFFAOYSA-N
XLogP5.98
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 39198530) is 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is CC(C)(C)c1ccc(-c2csc3nc(-c4ccc(F)cc4)c(C=O)n23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is MBHODFHAGLCMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2OS/c1-22(2,3)16-8-4-14(5-9-16)19-13-27-21-24-20(18(12-26)25(19)21)15-6-10-17(23)11-7-15/h4-13H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 378.47 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 39198530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).