(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H15Cl3FNO3S — CID 124668446

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124668446) has the molecular formula C24H15Cl3FNO3S and a molecular weight of 522.81 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668446
• Molecular Formula: C24H15Cl3FNO3S
• Molecular Weight: 522.81 g/mol
• Exact Mass: 520.98
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H15Cl3FNO3S/c25-16-9-8-15(19(27)11-16)13-32-21-7-2-1-4-14(21)10-22-23(30)29(24(31)33-22)12-17-18(26)5-3-6-20(17)28/h1-11H,12-13H2/b22-10+
• InChIKey: SAEVCMHLANTHBE-LSHDLFTRSA-N
• XLogP: 7.60
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.81
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124668446) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)N1Cc1c(F)cccc1Cl.

What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is SAEVCMHLANTHBE-LSHDLFTRSA-N. The full InChI is InChI=1S/C24H15Cl3FNO3S/c25-16-9-8-15(19(27)11-16)13-32-21-7-2-1-4-14(21)10-22-23(30)29(24(31)33-22)12-17-18(26)5-3-6-20(17)28/h1-11H,12-13H2/b22-10+.

What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 522.81 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).