5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C28H28Cl3N3O3S — CID 135418836

About 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one

5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135418836) has the molecular formula C28H28Cl3N3O3S and a molecular weight of 592.98 g/mol. Its IUPAC name is 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135418836
• Molecular Formula: C28H28Cl3N3O3S
• Molecular Weight: 592.98 g/mol
• Exact Mass: 591.09
• IUPAC Name: 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C=C2SC(=NN=C3CC4CCC3(C)C4(C)C)NC2=O)cc1COc1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C28H28Cl3N3O3S/c1-27(2)17-7-8-28(27,3)23(11-17)33-34-26-32-25(35)22(38-26)10-15-5-6-21(36-4)16(9-15)14-37-24-19(30)12-18(29)13-20(24)31/h5-6,9-10,12-13,17H,7-8,11,14H2,1-4H3,(H,32,34,35)
• InChIKey: DTBWFIZYEJOMEF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.98
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 135418836) is 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=NN=C3CC4CCC3(C)C4(C)C)NC2=O)cc1COc1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is DTBWFIZYEJOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3N3O3S/c1-27(2)17-7-8-28(27,3)23(11-17)33-34-26-32-25(35)22(38-26)10-15-5-6-21(36-4)16(9-15)14-37-24-19(30)12-18(29)13-20(24)31/h5-6,9-10,12-13,17H,7-8,11,14H2,1-4H3,(H,32,34,35).

What are the key properties of 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one?

5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 592.98 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135418836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).