(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

C22H23FN2O3S — CID 9485560

About (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 9485560) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 9485560
• Molecular Formula: C22H23FN2O3S
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.14
• IUPAC Name: (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccccc3F)N(C)C2=O)ccc1OC(C)C
• InChI: InChI=1S/C22H23FN2O3S/c1-5-27-19-12-15(10-11-18(19)28-14(2)3)13-20-21(26)25(4)22(29-20)24-17-9-7-6-8-16(17)23/h6-14H,5H2,1-4H3/b20-13+,24-22-
• InChIKey: LPKBCRWSHJUJHZ-POHNCSCLSA-N
• XLogP: 5.25
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
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 (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 9485560) is (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccccc3F)N(C)C2=O)ccc1OC(C)C.

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

The InChIKey is LPKBCRWSHJUJHZ-POHNCSCLSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-5-27-19-12-15(10-11-18(19)28-14(2)3)13-20-21(26)25(4)22(29-20)24-17-9-7-6-8-16(17)23/h6-14H,5H2,1-4H3/b20-13+,24-22-.

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

(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 414.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).