2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C29H24N2O4S — CID 126173286

About 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126173286) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126173286
• Molecular Formula: C29H24N2O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.15
• IUPAC Name: 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-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(OC)c1OCc1ccccc1
• InChI: InChI=1S/C29H24N2O4S/c1-3-9-22-14-21(15-25(34-2)27(22)35-19-20-10-5-4-6-11-20)16-26-28(32)31(29(33)36-26)18-24-13-8-7-12-23(24)17-30/h3-8,10-16H,1,9,18-19H2,2H3/b26-16-
• InChIKey: GXCJLVZBLMGYRL-QQXSKIMKSA-N
• XLogP: 6.11
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	6.11
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-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126173286) is 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-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(OC)c1OCc1ccccc1.

What is the InChIKey of 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The InChIKey is GXCJLVZBLMGYRL-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-3-9-22-14-21(15-25(34-2)27(22)35-19-20-10-5-4-6-11-20)16-26-28(32)31(29(33)36-26)18-24-13-8-7-12-23(24)17-30/h3-8,10-16H,1,9,18-19H2,2H3/b26-16-.

What are the key properties of 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 496.59 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126173286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).