(5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C24H27ClN2O2S — CID 135535295

About (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135535295) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135535295
• Molecular Formula: C24H27ClN2O2S
• Molecular Weight: 443.01 g/mol
• Exact Mass: 442.15
• IUPAC Name: (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCOc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3)NC2=O)cc1
• InChI: InChI=1S/C24H27ClN2O2S/c1-2-3-4-5-6-7-15-29-21-13-11-18(12-14-21)16-22-23(28)27-24(30-22)26-20-10-8-9-19(25)17-20/h8-14,16-17H,2-7,15H2,1H3,(H,26,27,28)/b22-16+
• InChIKey: UTUOAPGFLFOGNJ-CJLVFECKSA-N
• XLogP: 6.97
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.01
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135535295) is (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3)NC2=O)cc1.

What is the InChIKey of (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is UTUOAPGFLFOGNJ-CJLVFECKSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-2-3-4-5-6-7-15-29-21-13-11-18(12-14-21)16-22-23(28)27-24(30-22)26-20-10-8-9-19(25)17-20/h8-14,16-17H,2-7,15H2,1H3,(H,26,27,28)/b22-16+.

What are the key properties of (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 443.01 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chlorophenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135535295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).