(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine

C24H15F4N3O3S — CID 6906093

About (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine

(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine (PubChem CID 6906093) has the molecular formula C24H15F4N3O3S and a molecular weight of 501.46 g/mol. Its IUPAC name is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine
• PubChem CID: 6906093
• Molecular Formula: C24H15F4N3O3S
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.08
• IUPAC Name: (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine
• SMILES: Fc1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2/N=C/c2ccc3c(c2)OCO3)c(F)c1
• InChI: InChI=1S/C24H15F4N3O3S/c25-16-4-7-19(18(26)10-16)30-24-31(29-11-14-1-8-21-22(9-14)33-13-32-21)20(12-35-24)15-2-5-17(6-3-15)34-23(27)28/h1-12,23H,13H2/b29-11+,30-24-
• InChIKey: MXNXGROMQPYEIP-CPYVYESKSA-N
• XLogP: 5.94
• TPSA: 57.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

The IUPAC name of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine (CID 6906093) is (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine is Fc1ccc(/N=c2\scc(-c3ccc(OC(F)F)cc3)n2/N=C/c2ccc3c(c2)OCO3)c(F)c1.

What is the InChIKey of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

The InChIKey is MXNXGROMQPYEIP-CPYVYESKSA-N. The full InChI is InChI=1S/C24H15F4N3O3S/c25-16-4-7-19(18(26)10-16)30-24-31(29-11-14-1-8-21-22(9-14)33-13-32-21)20(12-35-24)15-2-5-17(6-3-15)34-23(27)28/h1-12,23H,13H2/b29-11+,30-24-.

What are the key properties of (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine?

(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 501.46 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6906093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).