2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

C26H17FN4OS — CID 137034515

About 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 137034515) has the molecular formula C26H17FN4OS and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• PubChem CID: 137034515
• Molecular Formula: C26H17FN4OS
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.11
• IUPAC Name: 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21
• InChI: InChI=1S/C26H17FN4OS/c27-20-9-11-21(12-10-20)29-26-30-25(32)24(33-26)13-19-16-31(23-8-4-3-7-22(19)23)15-18-6-2-1-5-17(18)14-28/h1-13,16H,15H2,(H,29,30,32)/b24-13+
• InChIKey: OWAPBRPMWXLXSV-ZMOGYAJESA-N
• XLogP: 5.59
• TPSA: 70.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 137034515) is 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21.

What is the InChIKey of 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The InChIKey is OWAPBRPMWXLXSV-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H17FN4OS/c27-20-9-11-21(12-10-20)29-26-30-25(32)24(33-26)13-19-16-31(23-8-4-3-7-22(19)23)15-18-6-2-1-5-17(18)14-28/h1-13,16H,15H2,(H,29,30,32)/b24-13+.

What are the key properties of 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 452.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137034515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).