(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C25H19ClINO3S — CID 126015098

About (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126015098) has the molecular formula C25H19ClINO3S and a molecular weight of 575.86 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126015098
• Molecular Formula: C25H19ClINO3S
• Molecular Weight: 575.86 g/mol
• Exact Mass: 574.98
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(OCc3ccc(I)cc3)c(Cl)c2)C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C25H19ClINO3S/c26-21-14-19(8-11-22(21)31-16-18-6-9-20(27)10-7-18)15-23-24(29)28(25(30)32-23)13-12-17-4-2-1-3-5-17/h1-11,14-15H,12-13,16H2/b23-15-
• InChIKey: ZLBYUWQYXBQAGV-HAHDFKILSA-N
• XLogP: 6.80
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.86
LogP ≤ 5	6.80
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 (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126015098) is (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(OCc3ccc(I)cc3)c(Cl)c2)C(=O)N1CCc1ccccc1.

What is the InChIKey of (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is ZLBYUWQYXBQAGV-HAHDFKILSA-N. The full InChI is InChI=1S/C25H19ClINO3S/c26-21-14-19(8-11-22(21)31-16-18-6-9-20(27)10-7-18)15-23-24(29)28(25(30)32-23)13-12-17-4-2-1-3-5-17/h1-11,14-15H,12-13,16H2/b23-15-.

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

(5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 575.86 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126015098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).