(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C26H28IN3O5S — CID 126024612

About (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126024612) has the molecular formula C26H28IN3O5S and a molecular weight of 621.50 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126024612
• Molecular Formula: C26H28IN3O5S
• Molecular Weight: 621.50 g/mol
• Exact Mass: 621.08
• IUPAC Name: (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OC(C)C
• InChI: InChI=1S/C26H28IN3O5S/c1-17(2)35-24-20(27)13-18(14-21(24)34-3)15-22-25(32)30(26(33)36-22)16-23(31)29-11-9-28(10-12-29)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3/b22-15+
• InChIKey: HCTJDBIEPGVZSB-PXLXIMEGSA-N
• XLogP: 4.47
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.50
LogP ≤ 5	4.47
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126024612) is (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(I)c1OC(C)C.

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

The InChIKey is HCTJDBIEPGVZSB-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H28IN3O5S/c1-17(2)35-24-20(27)13-18(14-21(24)34-3)15-22-25(32)30(26(33)36-22)16-23(31)29-11-9-28(10-12-29)19-7-5-4-6-8-19/h4-8,13-15,17H,9-12,16H2,1-3H3/b22-15+.

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

(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 621.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126024612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).