5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

C23H15BrClNO5S — CID 4083652

About 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4083652) has the molecular formula C23H15BrClNO5S and a molecular weight of 532.80 g/mol. Its IUPAC name is 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4083652
• Molecular Formula: C23H15BrClNO5S
• Molecular Weight: 532.80 g/mol
• Exact Mass: 530.95
• IUPAC Name: 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2ccc(C=C3SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)c(Br)c1
• InChI: InChI=1S/C23H15BrClNO5S/c1-12-2-4-15(16(24)6-12)18-5-3-14(31-18)8-21-22(27)26(23(28)32-21)10-13-7-19-20(9-17(13)25)30-11-29-19/h2-9H,10-11H2,1H3
• InChIKey: DYWIFOHHFOHYKO-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.80
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 4083652) is 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2ccc(C=C3SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)c(Br)c1.

What is the InChIKey of 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DYWIFOHHFOHYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClNO5S/c1-12-2-4-15(16(24)6-12)18-5-3-14(31-18)8-21-22(27)26(23(28)32-21)10-13-7-19-20(9-17(13)25)30-11-29-19/h2-9H,10-11H2,1H3.

What are the key properties of 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 532.80 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4083652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).