(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C24H28N2O3S — CID 126221575

About (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126221575) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126221575
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C24H28N2O3S/c1-16(2)25-24-26(17(3)4)23(27)22(30-24)14-19-11-12-20(21(13-19)28-5)29-15-18-9-7-6-8-10-18/h6-14,16-17H,15H2,1-5H3/b22-14+,25-24-
• InChIKey: ZWURVHDPIILYFA-QMSJJHEMSA-N
• XLogP: 5.36
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.36
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 (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126221575) is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccccc1.

What is the InChIKey of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is ZWURVHDPIILYFA-QMSJJHEMSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)25-24-26(17(3)4)23(27)22(30-24)14-19-11-12-20(21(13-19)28-5)29-15-18-9-7-6-8-10-18/h6-14,16-17H,15H2,1-5H3/b22-14+,25-24-.

What are the key properties of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126221575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).