2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one

C28H28N2O3S — CID 4026133

About 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one

2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 4026133) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 4026133
• Molecular Formula: C28H28N2O3S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OC(C)C
• InChI: InChI=1S/C28H28N2O3S/c1-18(2)33-23-15-14-21(16-24(23)32-5)17-25-27(31)30(22-12-7-6-8-13-22)28(34-25)29-26-19(3)10-9-11-20(26)4/h6-18H,1-5H3/b25-17?,29-28-
• InChIKey: DIDRNXZOSRYDPG-FPGMDTKZSA-N
• XLogP: 6.91
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 4026133) is 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OC(C)C.

What is the InChIKey of 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is DIDRNXZOSRYDPG-FPGMDTKZSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-18(2)33-23-15-14-21(16-24(23)32-5)17-25-27(31)30(22-12-7-6-8-13-22)28(34-25)29-26-19(3)10-9-11-20(26)4/h6-18H,1-5H3/b25-17?,29-28-.

What are the key properties of 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one?

2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 472.61 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4026133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).