2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C19H11Cl2I2NO5S — CID 126128955

About 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126128955) has the molecular formula C19H11Cl2I2NO5S and a molecular weight of 690.08 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 126128955
• Molecular Formula: C19H11Cl2I2NO5S
• Molecular Weight: 690.08 g/mol
• Exact Mass: 688.78
• IUPAC Name: 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C1=O
• InChI: InChI=1S/C19H11Cl2I2NO5S/c20-11-2-1-10(12(21)6-11)8-29-17-13(22)3-9(4-14(17)23)5-15-18(27)24(7-16(25)26)19(28)30-15/h1-6H,7-8H2,(H,25,26)/b15-5+
• InChIKey: ALWHATAPHIJGCY-PJQLUOCWSA-N
• XLogP: 5.90
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.08
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126128955) is 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C1=O.

What is the InChIKey of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is ALWHATAPHIJGCY-PJQLUOCWSA-N. The full InChI is InChI=1S/C19H11Cl2I2NO5S/c20-11-2-1-10(12(21)6-11)8-29-17-13(22)3-9(4-14(17)23)5-15-18(27)24(7-16(25)26)19(28)30-15/h1-6H,7-8H2,(H,25,26)/b15-5+.

What are the key properties of 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 690.08 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126128955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).