ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate

C26H34N2O4S — CID 4265363

About ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate

ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate (PubChem CID 4265363) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
• PubChem CID: 4265363
• Molecular Formula: C26H34N2O4S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.22
• IUPAC Name: ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
• SMILES: CCOC(=O)Cc1cn2c(C=O)c(-c3cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c3)nc2s1
• InChI: InChI=1S/C26H34N2O4S/c1-9-31-21(30)13-17-14-28-20(15-29)22(27-24(28)33-17)16-11-18(25(3,4)5)23(32-10-2)19(12-16)26(6,7)8/h11-12,14-15H,9-10,13H2,1-8H3
• InChIKey: DBIASJRFVDVNST-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?

The IUPAC name of ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate (CID 4265363) is ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate.

What is the SMILES notation for ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?

The canonical SMILES for ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate is CCOC(=O)Cc1cn2c(C=O)c(-c3cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c3)nc2s1.

What is the InChIKey of ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?

The InChIKey is DBIASJRFVDVNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-9-31-21(30)13-17-14-28-20(15-29)22(27-24(28)33-17)16-11-18(25(3,4)5)23(32-10-2)19(12-16)26(6,7)8/h11-12,14-15H,9-10,13H2,1-8H3.

What are the key properties of ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate?

ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate has a molecular weight of 470.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate is sourced from PubChem (CID 4265363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).