(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C29H21I2NO4S — CID 21376867

About (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376867) has the molecular formula C29H21I2NO4S and a molecular weight of 733.37 g/mol. Its IUPAC name is (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376867
• Molecular Formula: C29H21I2NO4S
• Molecular Weight: 733.37 g/mol
• Exact Mass: 732.93
• IUPAC Name: (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(I)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C29H21I2NO4S/c1-35-25-14-19(13-24(31)27(25)36-17-18-9-11-22(30)12-10-18)15-26-28(33)32(29(34)37-26)16-21-7-4-6-20-5-2-3-8-23(20)21/h2-15H,16-17H2,1H3/b26-15+
• InChIKey: NFIQZUQMNZYCBR-CVKSISIWSA-N
• XLogP: 7.87
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.37
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376867) is (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(I)c1OCc1ccc(I)cc1.

What is the InChIKey of (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is NFIQZUQMNZYCBR-CVKSISIWSA-N. The full InChI is InChI=1S/C29H21I2NO4S/c1-35-25-14-19(13-24(31)27(25)36-17-18-9-11-22(30)12-10-18)15-26-28(33)32(29(34)37-26)16-21-7-4-6-20-5-2-3-8-23(20)21/h2-15H,16-17H2,1H3/b26-15+.

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

(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 733.37 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).