(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C29H20BrFN2O2S — CID 126084877

About (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126084877) has the molecular formula C29H20BrFN2O2S and a molecular weight of 559.46 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126084877
• Molecular Formula: C29H20BrFN2O2S
• Molecular Weight: 559.46 g/mol
• Exact Mass: 558.04
• IUPAC Name: (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)ccc2OCc2ccccc2F)S/C(=N\c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C29H20BrFN2O2S/c30-22-15-16-26(35-19-20-9-7-8-14-25(20)31)21(17-22)18-27-28(34)33(24-12-5-2-6-13-24)29(36-27)32-23-10-3-1-4-11-23/h1-18H,19H2/b27-18+,32-29-
• InChIKey: IMLJUXXAPIPXEZ-YFTOCZQJSA-N
• XLogP: 7.98
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126084877) is (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)ccc2OCc2ccccc2F)S/C(=N\c2ccccc2)N1c1ccccc1.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is IMLJUXXAPIPXEZ-YFTOCZQJSA-N. The full InChI is InChI=1S/C29H20BrFN2O2S/c30-22-15-16-26(35-19-20-9-7-8-14-25(20)31)21(17-22)18-27-28(34)33(24-12-5-2-6-13-24)29(36-27)32-23-10-3-1-4-11-23/h1-18H,19H2/b27-18+,32-29-.

What are the key properties of (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 559.46 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126084877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).