N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C19H12I2N2O6S — CID 126182076

About N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126182076) has the molecular formula C19H12I2N2O6S and a molecular weight of 650.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126182076
• Molecular Formula: C19H12I2N2O6S
• Molecular Weight: 650.19 g/mol
• Exact Mass: 649.85
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H12I2N2O6S/c20-11-3-9(4-12(21)17(11)25)5-15-18(26)23(19(27)30-15)7-16(24)22-10-1-2-13-14(6-10)29-8-28-13/h1-6,25H,7-8H2,(H,22,24)/b15-5+
• InChIKey: VATBHLSYJWMTBL-PJQLUOCWSA-N
• XLogP: 4.01
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.19
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126182076) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is VATBHLSYJWMTBL-PJQLUOCWSA-N. The full InChI is InChI=1S/C19H12I2N2O6S/c20-11-3-9(4-12(21)17(11)25)5-15-18(26)23(19(27)30-15)7-16(24)22-10-1-2-13-14(6-10)29-8-28-13/h1-6,25H,7-8H2,(H,22,24)/b15-5+.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 650.19 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).