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

C23H16BrClFN3OS — CID 168578771

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

N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578771) has the molecular formula C23H16BrClFN3OS and a molecular weight of 516.82 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168578771
• Molecular Formula: C23H16BrClFN3OS
• Molecular Weight: 516.82 g/mol
• Exact Mass: 514.99
• IUPAC Name: N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: Fc1ccc(COc2ccc(Br)cc2C=NNc2nc(-c3ccccc3)cs2)c(Cl)c1
• InChI: InChI=1S/C23H16BrClFN3OS/c24-18-7-9-22(30-13-16-6-8-19(26)11-20(16)25)17(10-18)12-27-29-23-28-21(14-31-23)15-4-2-1-3-5-15/h1-12,14H,13H2,(H,28,29)
• InChIKey: RNTPEKHIJNUWAZ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.82
LogP ≤ 5	7.39
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-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578771) is N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1ccc(COc2ccc(Br)cc2C=NNc2nc(-c3ccccc3)cs2)c(Cl)c1.

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

The InChIKey is RNTPEKHIJNUWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClFN3OS/c24-18-7-9-22(30-13-16-6-8-19(26)11-20(16)25)17(10-18)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-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 516.82 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).