(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C29H25BrIN3O4S — CID 126016594

About (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126016594) has the molecular formula C29H25BrIN3O4S and a molecular weight of 718.41 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126016594
• Molecular Formula: C29H25BrIN3O4S
• Molecular Weight: 718.41 g/mol
• Exact Mass: 716.98
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C29H25BrIN3O4S/c30-22-8-11-25(38-19-20-6-9-23(31)10-7-20)21(16-22)17-26-28(36)34(29(37)39-26)18-27(35)33-14-12-32(13-15-33)24-4-2-1-3-5-24/h1-11,16-17H,12-15,18-19H2/b26-17+
• InChIKey: IZUXOTWHJOJJMO-YZSQISJMSA-N
• XLogP: 6.02
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.41
LogP ≤ 5	6.02
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 (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126016594) is (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)C1=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is IZUXOTWHJOJJMO-YZSQISJMSA-N. The full InChI is InChI=1S/C29H25BrIN3O4S/c30-22-8-11-25(38-19-20-6-9-23(31)10-7-20)21(16-22)17-26-28(36)34(29(37)39-26)18-27(35)33-14-12-32(13-15-33)24-4-2-1-3-5-24/h1-11,16-17H,12-15,18-19H2/b26-17+.

What are the key properties of (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 718.41 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126016594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).