2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C18H10Cl2N2O2S — CID 126164601

About 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126164601) has the molecular formula C18H10Cl2N2O2S and a molecular weight of 389.26 g/mol. Its IUPAC name is 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126164601
• Molecular Formula: C18H10Cl2N2O2S
• Molecular Weight: 389.26 g/mol
• Exact Mass: 387.98
• IUPAC Name: 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O
• InChI: InChI=1S/C18H10Cl2N2O2S/c19-14-6-3-7-15(20)13(14)8-16-17(23)22(18(24)25-16)10-12-5-2-1-4-11(12)9-21/h1-8H,10H2/b16-8+
• InChIKey: SMQYEDPLAKZGEB-LZYBPNLTSA-N
• XLogP: 5.10
• TPSA: 61.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126164601) is 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O.

What is the InChIKey of 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The InChIKey is SMQYEDPLAKZGEB-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H10Cl2N2O2S/c19-14-6-3-7-15(20)13(14)8-16-17(23)22(18(24)25-16)10-12-5-2-1-4-11(12)9-21/h1-8H,10H2/b16-8+.

What are the key properties of 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 389.26 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126164601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).