2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C22H12ClN3O5S — CID 126172493

About 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126172493) has the molecular formula C22H12ClN3O5S and a molecular weight of 465.87 g/mol. Its IUPAC name is 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126172493
• Molecular Formula: C22H12ClN3O5S
• Molecular Weight: 465.87 g/mol
• Exact Mass: 465.02
• IUPAC Name: 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O
• InChI: InChI=1S/C22H12ClN3O5S/c23-17-7-5-13(9-18(17)26(29)30)19-8-6-16(31-19)10-20-21(27)25(22(28)32-20)12-15-4-2-1-3-14(15)11-24/h1-10H,12H2/b20-10+
• InChIKey: CATKKLQQRCSAOG-KEBDBYFISA-N
• XLogP: 5.62
• TPSA: 117.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.87
LogP ≤ 5	5.62
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126172493) is 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O.

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

The InChIKey is CATKKLQQRCSAOG-KEBDBYFISA-N. The full InChI is InChI=1S/C22H12ClN3O5S/c23-17-7-5-13(9-18(17)26(29)30)19-8-6-16(31-19)10-20-21(27)25(22(28)32-20)12-15-4-2-1-3-14(15)11-24/h1-10H,12H2/b20-10+.

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

2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 465.87 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126172493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).