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

C28H20INO3S — CID 21376762

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

(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376762) has the molecular formula C28H20INO3S and a molecular weight of 577.44 g/mol. Its IUPAC name is (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376762
• Molecular Formula: C28H20INO3S
• Molecular Weight: 577.44 g/mol
• Exact Mass: 577.02
• IUPAC Name: (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C(=O)N1Cc1cccc2ccccc12
• InChI: InChI=1S/C28H20INO3S/c29-24-15-20(13-14-25(24)33-18-19-7-2-1-3-8-19)16-26-27(31)30(28(32)34-26)17-22-11-6-10-21-9-4-5-12-23(21)22/h1-16H,17-18H2/b26-16+
• InChIKey: AXAJWSVOWMWBIF-WGOQTCKBSA-N
• XLogP: 7.26
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.44
LogP ≤ 5	7.26
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 (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376762) is (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C(=O)N1Cc1cccc2ccccc12.

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

The InChIKey is AXAJWSVOWMWBIF-WGOQTCKBSA-N. The full InChI is InChI=1S/C28H20INO3S/c29-24-15-20(13-14-25(24)33-18-19-7-2-1-3-8-19)16-26-27(31)30(28(32)34-26)17-22-11-6-10-21-9-4-5-12-23(21)22/h1-16H,17-18H2/b26-16+.

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

(5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 577.44 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).