(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C19H15I2NO3S — CID 126071856

About (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126071856) has the molecular formula C19H15I2NO3S and a molecular weight of 591.21 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126071856
• Molecular Formula: C19H15I2NO3S
• Molecular Weight: 591.21 g/mol
• Exact Mass: 590.89
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O
• InChI: InChI=1S/C19H15I2NO3S/c1-2-22-18(23)16(26-19(22)24)10-13-8-14(20)17(15(21)9-13)25-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b16-10+
• InChIKey: SOGQNNJWAWSBKV-MHWRWJLKSA-N
• XLogP: 5.53
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.21
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126071856) is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C1=O.

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

The InChIKey is SOGQNNJWAWSBKV-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H15I2NO3S/c1-2-22-18(23)16(26-19(22)24)10-13-8-14(20)17(15(21)9-13)25-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b16-10+.

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

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 591.21 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126071856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).