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

C22H14Cl2N2O6S — CID 124664629

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

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664629) has the molecular formula C22H14Cl2N2O6S and a molecular weight of 505.34 g/mol. Its IUPAC name is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664629
• Molecular Formula: C22H14Cl2N2O6S
• Molecular Weight: 505.34 g/mol
• Exact Mass: 503.99
• IUPAC Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)o1
• InChI: InChI=1S/C22H14Cl2N2O6S/c1-31-19-9-14(26(29)30)4-6-16(19)18-7-5-15(32-18)10-20-21(27)25(22(28)33-20)11-12-2-3-13(23)8-17(12)24/h2-10H,11H2,1H3/b20-10+
• InChIKey: MHJHOIVGAZLDKW-KEBDBYFISA-N
• XLogP: 6.41
• TPSA: 102.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.34
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124664629) is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)o1.

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

The InChIKey is MHJHOIVGAZLDKW-KEBDBYFISA-N. The full InChI is InChI=1S/C22H14Cl2N2O6S/c1-31-19-9-14(26(29)30)4-6-16(19)18-7-5-15(32-18)10-20-21(27)25(22(28)33-20)11-12-2-3-13(23)8-17(12)24/h2-10H,11H2,1H3/b20-10+.

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

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 505.34 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).