3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C21H17FN2OS — CID 39198512

IUPAC3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCCc1ccc(-c2c(C)sc3nc(-c4ccc(F)cc4)c(C=O)n23)cc1
InChIInChI=1S/C21H17FN2OS/c1-3-14-4-6-16(7-5-14)20-13(2)26-21-23-19(18(12-25)24(20)21)15-8-10-17(22)11-9-15/h4-12H,3H2,1-2H3
InChIKeyXFJUNIDMIVQXNH-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.55
Rot. Bonds4

About 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 39198512) has the molecular formula C21H17FN2OS and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID39198512
Molecular FormulaC21H17FN2OS
Molecular Weight364.45 g/mol
Exact Mass364.10
IUPAC Name3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESCCc1ccc(-c2c(C)sc3nc(-c4ccc(F)cc4)c(C=O)n23)cc1
InChIInChI=1S/C21H17FN2OS/c1-3-14-4-6-16(7-5-14)20-13(2)26-21-23-19(18(12-25)24(20)21)15-8-10-17(22)11-9-15/h4-12H,3H2,1-2H3
InChIKeyXFJUNIDMIVQXNH-UHFFFAOYSA-N
XLogP5.55
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.55
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-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 39198512) is 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is CCc1ccc(-c2c(C)sc3nc(-c4ccc(F)cc4)c(C=O)n23)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is XFJUNIDMIVQXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2OS/c1-3-14-4-6-16(7-5-14)20-13(2)26-21-23-19(18(12-25)24(20)21)15-8-10-17(22)11-9-15/h4-12H,3H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 364.45 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 39198512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).