2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C34H28N2O4S — CID 126178112

About 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126178112) has the molecular formula C34H28N2O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126178112
• Molecular Formula: C34H28N2O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.18
• IUPAC Name: 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OCC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C34H28N2O4S/c1-3-10-25-17-23(19-31-33(37)36(34(38)41-31)21-27-13-6-5-12-26(27)20-35)18-30(39-4-2)32(25)40-22-28-15-9-14-24-11-7-8-16-29(24)28/h3,5-9,11-19H,1,4,10,21-22H2,2H3/b31-19+
• InChIKey: BMXFIFJJWNFRJQ-ZCTHSVRISA-N
• XLogP: 7.65
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126178112) is 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OCC)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The InChIKey is BMXFIFJJWNFRJQ-ZCTHSVRISA-N. The full InChI is InChI=1S/C34H28N2O4S/c1-3-10-25-17-23(19-31-33(37)36(34(38)41-31)21-27-13-6-5-12-26(27)20-35)18-30(39-4-2)32(25)40-22-28-15-9-14-24-11-7-8-16-29(24)28/h3,5-9,11-19H,1,4,10,21-22H2,2H3/b31-19+.

What are the key properties of 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 560.68 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126178112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).