(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C21H20F2N2OS — CID 9486108

About (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9486108) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 9486108
• Molecular Formula: C21H20F2N2OS
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.13
• IUPAC Name: (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)S/C1=N\c1ccc(F)cc1F
• InChI: InChI=1S/C21H20F2N2OS/c1-4-25-20(26)19(11-14-5-7-15(8-6-14)13(2)3)27-21(25)24-18-10-9-16(22)12-17(18)23/h5-13H,4H2,1-3H3/b19-11+,24-21-
• InChIKey: IWYPRLUBJCCTTC-WTUADNJESA-N
• XLogP: 5.71
• TPSA: 32.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 9486108) is (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)S/C1=N\c1ccc(F)cc1F.

What is the InChIKey of (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is IWYPRLUBJCCTTC-WTUADNJESA-N. The full InChI is InChI=1S/C21H20F2N2OS/c1-4-25-20(26)19(11-14-5-7-15(8-6-14)13(2)3)27-21(25)24-18-10-9-16(22)12-17(18)23/h5-13H,4H2,1-3H3/b19-11+,24-21-.

What are the key properties of (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 386.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).