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

C24H17BrClNO3S — CID 124667517

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

(5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667517) has the molecular formula C24H17BrClNO3S and a molecular weight of 514.83 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667517
• Molecular Formula: C24H17BrClNO3S
• Molecular Weight: 514.83 g/mol
• Exact Mass: 512.98
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1Br
• InChI: InChI=1S/C24H17BrClNO3S/c25-20-7-3-1-6-18(20)14-27-23(28)22(31-24(27)29)13-17-5-2-4-8-21(17)30-15-16-9-11-19(26)12-10-16/h1-13H,14-15H2/b22-13+
• InChIKey: BXGCWIXLUSJXPC-LPYMAVHISA-N
• XLogP: 6.92
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.83
LogP ≤ 5	6.92
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-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667517) is (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1Br.

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

The InChIKey is BXGCWIXLUSJXPC-LPYMAVHISA-N. The full InChI is InChI=1S/C24H17BrClNO3S/c25-20-7-3-1-6-18(20)14-27-23(28)22(31-24(27)29)13-17-5-2-4-8-21(17)30-15-16-9-11-19(26)12-10-16/h1-13H,14-15H2/b22-13+.

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

(5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 514.83 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).