5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C25H19IN2O6S — CID 3922976

About 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3922976) has the molecular formula C25H19IN2O6S and a molecular weight of 602.41 g/mol. Its IUPAC name is 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3922976
• Molecular Formula: C25H19IN2O6S
• Molecular Weight: 602.41 g/mol
• Exact Mass: 602.00
• IUPAC Name: 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C25H19IN2O6S/c1-33-22-12-17(7-10-21(22)34-15-16-5-8-19(26)9-6-16)13-23-24(29)27(25(30)35-23)14-18-3-2-4-20(11-18)28(31)32/h2-13H,14-15H2,1H3
• InChIKey: DKQURGYNAFZILY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.41
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3922976) is 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccc(I)cc1.

What is the InChIKey of 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DKQURGYNAFZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN2O6S/c1-33-22-12-17(7-10-21(22)34-15-16-5-8-19(26)9-6-16)13-23-24(29)27(25(30)35-23)14-18-3-2-4-20(11-18)28(31)32/h2-13H,14-15H2,1H3.

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

5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 602.41 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3922976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).