(5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H15BrINO4S — CID 124667329

About (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667329) has the molecular formula C19H15BrINO4S and a molecular weight of 560.21 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667329
• Molecular Formula: C19H15BrINO4S
• Molecular Weight: 560.21 g/mol
• Exact Mass: 558.89
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(I)c1OC
• InChI: InChI=1S/C19H15BrINO4S/c1-25-15-8-11(7-14(21)17(15)26-2)9-16-18(23)22(19(24)27-16)10-12-5-3-4-6-13(12)20/h3-9H,10H2,1-2H3/b16-9+
• InChIKey: LLQGMTXSNIXVGY-CXUHLZMHSA-N
• XLogP: 5.31
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.21
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667329) is (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(I)c1OC.

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

The InChIKey is LLQGMTXSNIXVGY-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15BrINO4S/c1-25-15-8-11(7-14(21)17(15)26-2)9-16-18(23)22(19(24)27-16)10-12-5-3-4-6-13(12)20/h3-9H,10H2,1-2H3/b16-9+.

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

(5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 560.21 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).