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

C25H19BrClNO3S — CID 124665421

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

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124665421) has the molecular formula C25H19BrClNO3S and a molecular weight of 528.86 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124665421
• Molecular Formula: C25H19BrClNO3S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.00
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)C2=O)c1
• InChI: InChI=1S/C25H19BrClNO3S/c1-16-5-4-6-18(11-16)14-28-24(29)23(32-25(28)30)13-17-9-10-22(20(26)12-17)31-15-19-7-2-3-8-21(19)27/h2-13H,14-15H2,1H3/b23-13+
• InChIKey: HTFNFZZYGSXFJM-YDZHTSKRSA-N
• XLogP: 7.23
• 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	528.86
LogP ≤ 5	7.23
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)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124665421) is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)C2=O)c1.

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

The InChIKey is HTFNFZZYGSXFJM-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H19BrClNO3S/c1-16-5-4-6-18(11-16)14-28-24(29)23(32-25(28)30)13-17-9-10-22(20(26)12-17)31-15-19-7-2-3-8-21(19)27/h2-13H,14-15H2,1H3/b23-13+.

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

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 528.86 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).