(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione

C22H15Cl2NO3S — CID 18839977

About (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18839977) has the molecular formula C22H15Cl2NO3S and a molecular weight of 444.34 g/mol. Its IUPAC name is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 18839977
• Molecular Formula: C22H15Cl2NO3S
• Molecular Weight: 444.34 g/mol
• Exact Mass: 443.01
• IUPAC Name: (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C)c(N2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)c1
• InChI: InChI=1S/C22H15Cl2NO3S/c1-12-3-4-13(2)18(9-12)25-21(26)20(29-22(25)27)11-15-6-8-19(28-15)14-5-7-16(23)17(24)10-14/h3-11H,1-2H3/b20-11+
• InChIKey: YDOHUUOHEXRGMG-RGVLZGJSSA-N
• XLogP: 7.11
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione (CID 18839977) is (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(C)c(N2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)c1.

What is the InChIKey of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is YDOHUUOHEXRGMG-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H15Cl2NO3S/c1-12-3-4-13(2)18(9-12)25-21(26)20(29-22(25)27)11-15-6-8-19(28-15)14-5-7-16(23)17(24)10-14/h3-11H,1-2H3/b20-11+.

What are the key properties of (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 444.34 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18839977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).