(5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H13Cl3INO3S — CID 126215030

About (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126215030) has the molecular formula C23H13Cl3INO3S and a molecular weight of 616.69 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126215030
• Molecular Formula: C23H13Cl3INO3S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 614.87
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C23H13Cl3INO3S/c24-15-2-1-3-17(10-15)28-22(29)21(32-23(28)30)9-13-4-7-20(19(27)8-13)31-12-14-5-6-16(25)11-18(14)26/h1-11H,12H2/b21-9+
• InChIKey: CILYMGBRAUCVQZ-ZVBGSRNCSA-N
• XLogP: 8.07
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126215030) is (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)N1c1cccc(Cl)c1.

What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is CILYMGBRAUCVQZ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C23H13Cl3INO3S/c24-15-2-1-3-17(10-15)28-22(29)21(32-23(28)30)9-13-4-7-20(19(27)8-13)31-12-14-5-6-16(25)11-18(14)26/h1-11H,12H2/b21-9+.

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

(5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 616.69 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126215030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).