3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C27H26N2O4S — CID 3602044

About 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3602044) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3602044
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C27H26N2O4S/c1-31-22-14-21(15-23(32-2)25(22)33-3)16-24-26(30)29(18-20-12-8-5-9-13-20)27(34-24)28-17-19-10-6-4-7-11-19/h4-16H,17-18H2,1-3H3/b24-16?,28-27-
• InChIKey: VINDPRBIBGPYLW-XORUBIIMSA-N
• XLogP: 5.39
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 3602044) is 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC.

What is the InChIKey of 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is VINDPRBIBGPYLW-XORUBIIMSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-31-22-14-21(15-23(32-2)25(22)33-3)16-24-26(30)29(18-20-12-8-5-9-13-20)27(34-24)28-17-19-10-6-4-7-11-19/h4-16H,17-18H2,1-3H3/b24-16?,28-27-.

What are the key properties of 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 474.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-benzylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3602044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).