2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

C30H26N2O4S — CID 126012222

About 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (PubChem CID 126012222) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• PubChem CID: 126012222
• Molecular Formula: C30H26N2O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.16
• IUPAC Name: 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• SMILES: C=CCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(OC)c1OCc1ccccc1C#N
• InChI: InChI=1S/C30H26N2O4S/c1-3-9-23-16-22(17-26(35-2)28(23)36-20-25-13-8-7-12-24(25)19-31)18-27-29(33)32(30(34)37-27)15-14-21-10-5-4-6-11-21/h3-8,10-13,16-18H,1,9,14-15,20H2,2H3/b27-18-
• InChIKey: GIMIUIQUJSBRCJ-IMRQLAEWSA-N
• XLogP: 6.15
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	6.15
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-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (CID 126012222) is 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is C=CCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(OC)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The InChIKey is GIMIUIQUJSBRCJ-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-3-9-23-16-22(17-26(35-2)28(23)36-20-25-13-8-7-12-24(25)19-31)18-27-29(33)32(30(34)37-27)15-14-21-10-5-4-6-11-21/h3-8,10-13,16-18H,1,9,14-15,20H2,2H3/b27-18-.

What are the key properties of 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile has a molecular weight of 510.62 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126012222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).