N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C23H16F3N3OS — CID 168576970

About N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168576970) has the molecular formula C23H16F3N3OS and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168576970
• Molecular Formula: C23H16F3N3OS
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.10
• IUPAC Name: N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: Fc1ccc(F)c(COc2cc(F)ccc2C=NNc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C23H16F3N3OS/c24-18-8-9-20(26)17(10-18)13-30-22-11-19(25)7-6-16(22)12-27-29-23-28-21(14-31-23)15-4-2-1-3-5-15/h1-12,14H,13H2,(H,28,29)
• InChIKey: QXKYAGABTNFRDF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168576970) is N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1ccc(F)c(COc2cc(F)ccc2C=NNc2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is QXKYAGABTNFRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3OS/c24-18-8-9-20(26)17(10-18)13-30-22-11-19(25)7-6-16(22)12-27-29-23-28-21(14-31-23)15-4-2-1-3-5-15/h1-12,14H,13H2,(H,28,29).

What are the key properties of N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 439.46 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2,5-difluorophenyl)methoxy]-4-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168576970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).