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

C25H22FN3O2S — CID 110338068

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

N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine (PubChem CID 110338068) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 110338068
• Molecular Formula: C25H22FN3O2S
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
• SMILES: COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccccc1F
• InChI: InChI=1S/C25H22FN3O2S/c1-17-24(19-8-4-3-5-9-19)28-25(32-17)29-27-15-18-12-13-22(23(14-18)30-2)31-16-20-10-6-7-11-21(20)26/h3-15H,16H2,1-2H3,(H,28,29)/b27-15+
• InChIKey: IAYJOHLZMANPBP-JFLMPSFJSA-N
• XLogP: 6.29
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	6.29
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-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine (CID 110338068) is N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine is COc1cc(/C=N/Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccccc1F.

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

The InChIKey is IAYJOHLZMANPBP-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-17-24(19-8-4-3-5-9-19)28-25(32-17)29-27-15-18-12-13-22(23(14-18)30-2)31-16-20-10-6-7-11-21(20)26/h3-15H,16H2,1-2H3,(H,28,29)/b27-15+.

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

N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 447.54 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 110338068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).