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

C29H32BrFN2O2S — CID 3546204

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

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 3546204) has the molecular formula C29H32BrFN2O2S and a molecular weight of 571.56 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 3546204
• Molecular Formula: C29H32BrFN2O2S
• Molecular Weight: 571.56 g/mol
• Exact Mass: 570.14
• IUPAC Name: 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc(Br)ccc2OCc2ccccc2F)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C29H32BrFN2O2S/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/h7-9,14-18,23-24H,1-6,10-13,19H2/b27-18?,32-29-
• InChIKey: VCILKVZPUMVGMA-YWRUCLHQSA-N
• XLogP: 8.10
• 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	571.56
LogP ≤ 5	8.10
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 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 3546204) is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Br)ccc2OCc2ccccc2F)S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is VCILKVZPUMVGMA-YWRUCLHQSA-N. The full InChI is InChI=1S/C29H32BrFN2O2S/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/h7-9,14-18,23-24H,1-6,10-13,19H2/b27-18?,32-29-.

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

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 571.56 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3546204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).