N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide

C22H18ClF3N2O4S — CID 18827760

About N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide (PubChem CID 18827760) has the molecular formula C22H18ClF3N2O4S and a molecular weight of 498.91 g/mol. Its IUPAC name is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide
• PubChem CID: 18827760
• Molecular Formula: C22H18ClF3N2O4S
• Molecular Weight: 498.91 g/mol
• Exact Mass: 498.06
• IUPAC Name: N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide
• SMILES: CCOc1cc(C=O)ccc1OCC(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1
• InChI: InChI=1S/C22H18ClF3N2O4S/c1-2-31-19-7-13(11-29)3-6-18(19)32-12-20(30)28-21-27-10-16(33-21)9-14-8-15(22(24,25)26)4-5-17(14)23/h3-8,10-11H,2,9,12H2,1H3,(H,27,28,30)
• InChIKey: NAOAVBIKUXRENV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.91
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide?

The IUPAC name of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide (CID 18827760) is N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide.

What is the SMILES notation for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide?

The canonical SMILES for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide is CCOc1cc(C=O)ccc1OCC(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1.

What is the InChIKey of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide?

The InChIKey is NAOAVBIKUXRENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S/c1-2-31-19-7-13(11-29)3-6-18(19)32-12-20(30)28-21-27-10-16(33-21)9-14-8-15(22(24,25)26)4-5-17(14)23/h3-8,10-11H,2,9,12H2,1H3,(H,27,28,30).

What are the key properties of N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide?

N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide has a molecular weight of 498.91 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(2-ethoxy-4-formylphenoxy)acetamide is sourced from PubChem (CID 18827760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).