(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C24H17F4N3O2S — CID 6906049

About (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6906049) has the molecular formula C24H17F4N3O2S and a molecular weight of 487.48 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 6906049
• Molecular Formula: C24H17F4N3O2S
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.10
• IUPAC Name: (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: COc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C24H17F4N3O2S/c1-32-18-7-2-15(3-8-18)13-29-31-22(16-4-9-19(10-5-16)33-23(27)28)14-34-24(31)30-21-11-6-17(25)12-20(21)26/h2-14,23H,1H3/b29-13+,30-24-
• InChIKey: CTOXLVUEZDACGR-CRRBXURDSA-N
• XLogP: 6.22
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6906049) is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)cc1.

What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

The InChIKey is CTOXLVUEZDACGR-CRRBXURDSA-N. The full InChI is InChI=1S/C24H17F4N3O2S/c1-32-18-7-2-15(3-8-18)13-29-31-22(16-4-9-19(10-5-16)33-23(27)28)14-34-24(31)30-21-11-6-17(25)12-20(21)26/h2-14,23H,1H3/b29-13+,30-24-.

What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?

(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 487.48 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6906049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).