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

C₁₉H₁₆BrNO₄S — CID 126162636

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

(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126162636) has the molecular formula C₁₉H₁₆BrNO₄S and a molecular weight of 434.31 g/mol. Its IUPAC name is (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126162636
• Molecular Formula: C₁₉H₁₆BrNO₄S
• Molecular Weight: 434.31 g/mol
• Exact Mass: 433.00
• IUPAC Name: (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OC
• InChI: InChI=1S/C19H16BrNO4S/c1-24-15-8-4-6-13(17(15)25-2)10-16-18(22)21(19(23)26-16)11-12-5-3-7-14(20)9-12/h3-10H,11H2,1-2H3/b16-10+
• InChIKey: NZMSHWDEOSTWEC-MHWRWJLKSA-N
• XLogP: 4.70
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.31
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126162636) is (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OC.

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

The InChIKey is NZMSHWDEOSTWEC-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-24-15-8-4-6-13(17(15)25-2)10-16-18(22)21(19(23)26-16)11-12-5-3-7-14(20)9-12/h3-10H,11H2,1-2H3/b16-10+.

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

(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126162636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126162636 — identifiers, structure, computed properties (public domain)

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