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

C24H16Br2ClNO3S — CID 124662987

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

(5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124662987) has the molecular formula C24H16Br2ClNO3S and a molecular weight of 593.72 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124662987
• Molecular Formula: C24H16Br2ClNO3S
• Molecular Weight: 593.72 g/mol
• Exact Mass: 590.89
• IUPAC Name: (5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C24H16Br2ClNO3S/c25-18-10-16(11-19(26)22(18)31-14-17-8-4-5-9-20(17)27)12-21-23(29)28(24(30)32-21)13-15-6-2-1-3-7-15/h1-12H,13-14H2/b21-12+
• InChIKey: AUKXSTQVBNEVNA-CIAFOILYSA-N
• XLogP: 7.68
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124662987) is (5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C(=O)N1Cc1ccccc1.

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

The InChIKey is AUKXSTQVBNEVNA-CIAFOILYSA-N. The full InChI is InChI=1S/C24H16Br2ClNO3S/c25-18-10-16(11-19(26)22(18)31-14-17-8-4-5-9-20(17)27)12-21-23(29)28(24(30)32-21)13-15-6-2-1-3-7-15/h1-12H,13-14H2/b21-12+.

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

(5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 593.72 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124662987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).