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

C22H13Cl2NO5S — CID 1495006

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

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1495006) has the molecular formula C22H13Cl2NO5S and a molecular weight of 474.32 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1495006
• Molecular Formula: C22H13Cl2NO5S
• Molecular Weight: 474.32 g/mol
• Exact Mass: 472.99
• IUPAC Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C22H13Cl2NO5S/c23-15-4-2-1-3-14(15)17-6-5-13(30-17)8-20-21(26)25(22(27)31-20)10-12-7-18-19(9-16(12)24)29-11-28-18/h1-9H,10-11H2/b20-8+
• InChIKey: ZEIIBHPOHSEEMV-DNTJNYDQSA-N
• XLogP: 6.22
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.32
LogP ≤ 5	6.22
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 (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1495006) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2.

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

The InChIKey is ZEIIBHPOHSEEMV-DNTJNYDQSA-N. The full InChI is InChI=1S/C22H13Cl2NO5S/c23-15-4-2-1-3-14(15)17-6-5-13(30-17)8-20-21(26)25(22(27)31-20)10-12-7-18-19(9-16(12)24)29-11-28-18/h1-9H,10-11H2/b20-8+.

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

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 474.32 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1495006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).