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

C23H15Cl2NO5S — CID 4525122

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

3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4525122) has the molecular formula C23H15Cl2NO5S and a molecular weight of 488.35 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4525122
• Molecular Formula: C23H15Cl2NO5S
• Molecular Weight: 488.35 g/mol
• Exact Mass: 487.00
• IUPAC Name: 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(Cl)cccc1-c1ccc(C=C2SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1
• InChI: InChI=1S/C23H15Cl2NO5S/c1-12-15(3-2-4-16(12)24)18-6-5-14(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: RBPJBIDBMIBKMZ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	6.53
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 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4525122) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1c(Cl)cccc1-c1ccc(C=C2SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1.

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

The InChIKey is RBPJBIDBMIBKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO5S/c1-12-15(3-2-4-16(12)24)18-6-5-14(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 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 488.35 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4525122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).