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

C19H15BrClNO4S — CID 2905873

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

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2905873) has the molecular formula C19H15BrClNO4S and a molecular weight of 468.76 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2905873
• Molecular Formula: C19H15BrClNO4S
• Molecular Weight: 468.76 g/mol
• Exact Mass: 466.96
• IUPAC Name: 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(OC)c(C=C2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br
• InChI: InChI=1S/C19H15BrClNO4S/c1-25-15-9-16(26-2)13(20)7-12(15)8-17-18(23)22(19(24)27-17)10-11-5-3-4-6-14(11)21/h3-9H,10H2,1-2H3
• InChIKey: OLRDQWDTVCETKV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.76
LogP ≤ 5	5.36
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 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2905873) is 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(OC)c(C=C2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br.

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

The InChIKey is OLRDQWDTVCETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO4S/c1-25-15-9-16(26-2)13(20)7-12(15)8-17-18(23)22(19(24)27-17)10-11-5-3-4-6-14(11)21/h3-9H,10H2,1-2H3.

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

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 468.76 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2905873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).