N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C25H20F3N3O2S — CID 168578782

About N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578782) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168578782
• Molecular Formula: C25H20F3N3O2S
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.12
• IUPAC Name: N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: COc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1OCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H20F3N3O2S/c1-32-22-12-6-10-19(23(22)33-15-17-7-5-11-20(13-17)25(26,27)28)14-29-31-24-30-21(16-34-24)18-8-3-2-4-9-18/h2-14,16H,15H2,1H3,(H,30,31)
• InChIKey: HBAFDQFSYDAUSZ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578782) is N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1cccc(C=NNc2nc(-c3ccccc3)cs2)c1OCc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is HBAFDQFSYDAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c1-32-22-12-6-10-19(23(22)33-15-17-7-5-11-20(13-17)25(26,27)28)14-29-31-24-30-21(16-34-24)18-8-3-2-4-9-18/h2-14,16H,15H2,1H3,(H,30,31).

What are the key properties of N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 483.52 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).