(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C27H25FN2O3S — CID 137060763

About (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137060763) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137060763
• Molecular Formula: C27H25FN2O3S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.16
• IUPAC Name: (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C27H25FN2O3S/c1-3-18-9-12-21(13-10-18)29-27-30-26(31)25(34-27)16-19-11-14-23(24(15-19)32-4-2)33-17-20-7-5-6-8-22(20)28/h5-16H,3-4,17H2,1-2H3,(H,29,30,31)/b25-16-
• InChIKey: WHLMWQFFDFSCRK-XYGWBWBKSA-N
• XLogP: 6.26
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	6.26
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 (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137060763) is (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1F.

What is the InChIKey of (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is WHLMWQFFDFSCRK-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-3-18-9-12-21(13-10-18)29-27-30-26(31)25(34-27)16-19-11-14-23(24(15-19)32-4-2)33-17-20-7-5-6-8-22(20)28/h5-16H,3-4,17H2,1-2H3,(H,29,30,31)/b25-16-.

What are the key properties of (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 476.57 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137060763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).