(5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

C25H17FN4O3S — CID 135641124

About (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135641124) has the molecular formula C25H17FN4O3S and a molecular weight of 472.50 g/mol. Its IUPAC name is (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135641124
• Molecular Formula: C25H17FN4O3S
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.10
• IUPAC Name: (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12
• InChI: InChI=1S/C25H17FN4O3S/c26-18-8-10-19(11-9-18)27-25-28-24(31)23(34-25)13-17-15-29(22-7-2-1-6-21(17)22)14-16-4-3-5-20(12-16)30(32)33/h1-13,15H,14H2,(H,27,28,31)/b23-13+
• InChIKey: WDLKAIWGJAOVAE-YDZHTSKRSA-N
• XLogP: 5.63
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 135641124) is (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12.

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

The InChIKey is WDLKAIWGJAOVAE-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H17FN4O3S/c26-18-8-10-19(11-9-18)27-25-28-24(31)23(34-25)13-17-15-29(22-7-2-1-6-21(17)22)14-16-4-3-5-20(12-16)30(32)33/h1-13,15H,14H2,(H,27,28,31)/b23-13+.

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

(5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 472.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135641124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).