(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H19BrINO5S — CID 126224268

About (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126224268) has the molecular formula C26H19BrINO5S and a molecular weight of 664.32 g/mol. Its IUPAC name is (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126224268
• Molecular Formula: C26H19BrINO5S
• Molecular Weight: 664.32 g/mol
• Exact Mass: 662.92
• IUPAC Name: (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C26H19BrINO5S/c1-33-23-12-17(4-11-22(23)34-15-16-2-9-20(28)10-3-16)13-24-25(31)29(26(32)35-24)14-21(30)18-5-7-19(27)8-6-18/h2-13H,14-15H2,1H3/b24-13-
• InChIKey: HARNITZWGFKLST-CFRMEGHHSA-N
• XLogP: 6.56
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.32
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126224268) is (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(I)cc1.

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

The InChIKey is HARNITZWGFKLST-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H19BrINO5S/c1-33-23-12-17(4-11-22(23)34-15-16-2-9-20(28)10-3-16)13-24-25(31)29(26(32)35-24)14-21(30)18-5-7-19(27)8-6-18/h2-13H,14-15H2,1H3/b24-13-.

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

(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 664.32 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126224268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).