(5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C31H32N2O3S — CID 126097704

About (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126097704) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126097704
• Molecular Formula: C31H32N2O3S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.21
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OCCC
• InChI: InChI=1S/C31H32N2O3S/c1-4-12-26-18-25(19-27(35-3)29(26)36-17-5-2)20-28-30(34)33(22-24-15-10-7-11-16-24)31(37-28)32-21-23-13-8-6-9-14-23/h4,6-11,13-16,18-20H,1,5,12,17,21-22H2,2-3H3/b28-20+,32-31-
• InChIKey: STNPQTWSOSXTOZ-WUZUTXDTSA-N
• XLogP: 6.89
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126097704) is (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OCCC.

What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is STNPQTWSOSXTOZ-WUZUTXDTSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-4-12-26-18-25(19-27(35-3)29(26)36-17-5-2)20-28-30(34)33(22-24-15-10-7-11-16-24)31(37-28)32-21-23-13-8-6-9-14-23/h4,6-11,13-16,18-20H,1,5,12,17,21-22H2,2-3H3/b28-20+,32-31-.

What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 512.68 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126097704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).