2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

C27H19ClN2O5S — CID 126231888

About 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126231888) has the molecular formula C27H19ClN2O5S and a molecular weight of 518.98 g/mol. Its IUPAC name is 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126231888
• Molecular Formula: C27H19ClN2O5S
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N
• InChI: InChI=1S/C27H19ClN2O5S/c1-34-23-12-17(11-21(28)25(23)35-16-20-10-6-5-9-19(20)14-29)13-24-26(32)30(27(33)36-24)15-22(31)18-7-3-2-4-8-18/h2-13H,15-16H2,1H3/b24-13-
• InChIKey: QZTPXQUBUJBHDT-CFRMEGHHSA-N
• XLogP: 5.72
• TPSA: 96.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126231888) is 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is QZTPXQUBUJBHDT-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H19ClN2O5S/c1-34-23-12-17(11-21(28)25(23)35-16-20-10-6-5-9-19(20)14-29)13-24-26(32)30(27(33)36-24)15-22(31)18-7-3-2-4-8-18/h2-13H,15-16H2,1H3/b24-13-.

What are the key properties of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 518.98 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126231888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).