N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide

C24H26F3N3O5S — CID 20815507

About N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide

N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide (PubChem CID 20815507) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
• PubChem CID: 20815507
• Molecular Formula: C24H26F3N3O5S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNCCO)c(OC)c1
• InChI: InChI=1S/C24H26F3N3O5S/c1-33-18-8-9-19(21(14-18)34-2)22(32)29-23-30(12-3-10-28-11-13-31)20(15-36-23)16-4-6-17(7-5-16)35-24(25,26)27/h4-9,14-15,28,31H,3,10-13H2,1-2H3/b29-23-
• InChIKey: JOPTZCQRJTUZDB-FAJYDZGRSA-N
• XLogP: 3.85
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

The IUPAC name of N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide (CID 20815507) is N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

The canonical SMILES for N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide is COc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNCCO)c(OC)c1.

What is the InChIKey of N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

The InChIKey is JOPTZCQRJTUZDB-FAJYDZGRSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-33-18-8-9-19(21(14-18)34-2)22(32)29-23-30(12-3-10-28-11-13-31)20(15-36-23)16-4-6-17(7-5-16)35-24(25,26)27/h4-9,14-15,28,31H,3,10-13H2,1-2H3/b29-23-.

What are the key properties of N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide?

N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide has a molecular weight of 525.55 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide is sourced from PubChem (CID 20815507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).