(5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C24H16BrCl2FN2O3S — CID 137080263

About (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137080263) has the molecular formula C24H16BrCl2FN2O3S and a molecular weight of 582.28 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137080263
• Molecular Formula: C24H16BrCl2FN2O3S
• Molecular Weight: 582.28 g/mol
• Exact Mass: 579.94
• IUPAC Name: (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(Br)cc1OCc1ccccc1F
• InChI: InChI=1S/C24H16BrCl2FN2O3S/c1-32-19-9-14(15(25)11-20(19)33-12-13-5-2-3-7-17(13)28)10-21-23(31)30-24(34-21)29-18-8-4-6-16(26)22(18)27/h2-11H,12H2,1H3,(H,29,30,31)/b21-10+
• InChIKey: MMRTZCVEXXSCJD-UFFVCSGVSA-N
• XLogP: 7.37
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.28
LogP ≤ 5	7.37
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 (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137080263) is (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(Br)cc1OCc1ccccc1F.

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

The InChIKey is MMRTZCVEXXSCJD-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H16BrCl2FN2O3S/c1-32-19-9-14(15(25)11-20(19)33-12-13-5-2-3-7-17(13)28)10-21-23(31)30-24(34-21)29-18-8-4-6-16(26)22(18)27/h2-11H,12H2,1H3,(H,29,30,31)/b21-10+.

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

(5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 582.28 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).