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

C24H16Cl2FNO3S — CID 124668050

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124668050) has the molecular formula C24H16Cl2FNO3S and a molecular weight of 488.37 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668050
• Molecular Formula: C24H16Cl2FNO3S
• Molecular Weight: 488.37 g/mol
• Exact Mass: 487.02
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H16Cl2FNO3S/c25-19-8-2-1-6-16(19)14-31-17-7-3-5-15(11-17)12-22-23(29)28(24(30)32-22)13-18-20(26)9-4-10-21(18)27/h1-12H,13-14H2/b22-12+
• InChIKey: BNBZJLHHQUCIKY-WSDLNYQXSA-N
• XLogP: 6.95
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.37
LogP ≤ 5	6.95
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-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124668050) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(OCc3ccccc3Cl)c2)C(=O)N1Cc1c(F)cccc1Cl.

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

The InChIKey is BNBZJLHHQUCIKY-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H16Cl2FNO3S/c25-19-8-2-1-6-16(19)14-31-17-7-3-5-15(11-17)12-22-23(29)28(24(30)32-22)13-18-20(26)9-4-10-21(18)27/h1-12H,13-14H2/b22-12+.

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 488.37 g/mol, XLogP of 6.95, 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-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).