(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C29H28N2O3S — CID 126086742

About (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126086742) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126086742
• Molecular Formula: C29H28N2O3S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.18
• IUPAC Name: (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OCC)c1OCC
• InChI: InChI=1S/C29H28N2O3S/c1-4-13-22-18-21(19-25(33-5-2)27(22)34-6-3)20-26-28(32)31(24-16-11-8-12-17-24)29(35-26)30-23-14-9-7-10-15-23/h4,7-12,14-20H,1,5-6,13H2,2-3H3/b26-20+,30-29-
• InChIKey: NLRKGRLQCFXXLT-GTRXGASASA-N
• XLogP: 7.02
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	7.02
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)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126086742) is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(OCC)c1OCC.

What is the InChIKey of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is NLRKGRLQCFXXLT-GTRXGASASA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-4-13-22-18-21(19-25(33-5-2)27(22)34-6-3)20-26-28(32)31(24-16-11-8-12-17-24)29(35-26)30-23-14-9-7-10-15-23/h4,7-12,14-20H,1,5-6,13H2,2-3H3/b26-20+,30-29-.

What are the key properties of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 484.62 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).