N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C25H20FN3O2S — CID 110339422

About N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 110339422) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
• PubChem CID: 110339422
• Molecular Formula: C25H20FN3O2S
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.13
• IUPAC Name: N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)N/N=C/c1cccc(OCc2ccccc2F)c1
• InChI: InChI=1S/C25H20FN3O2S/c1-17-23(32-25(28-17)19-9-3-2-4-10-19)24(30)29-27-15-18-8-7-12-21(14-18)31-16-20-11-5-6-13-22(20)26/h2-15H,16H2,1H3,(H,29,30)/b27-15+
• InChIKey: ZECNLIVJUIMAMM-JFLMPSFJSA-N
• XLogP: 5.60
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.60
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-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 110339422) is N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)N/N=C/c1cccc(OCc2ccccc2F)c1.

What is the InChIKey of N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?

The InChIKey is ZECNLIVJUIMAMM-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-17-23(32-25(28-17)19-9-3-2-4-10-19)24(30)29-27-15-18-8-7-12-21(14-18)31-16-20-11-5-6-13-22(20)26/h2-15H,16H2,1H3,(H,29,30)/b27-15+.

What are the key properties of N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?

N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110339422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).