propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C16H15I2NO5S — CID 124641859

About propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 124641859) has the molecular formula C16H15I2NO5S and a molecular weight of 587.17 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 124641859
• Molecular Formula: C16H15I2NO5S
• Molecular Weight: 587.17 g/mol
• Exact Mass: 586.88
• IUPAC Name: propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O
• InChI: InChI=1S/C16H15I2NO5S/c1-8(2)24-13(20)7-19-15(21)12(25-16(19)22)5-9-4-10(17)6-11(18)14(9)23-3/h4-6,8H,7H2,1-3H3/b12-5+
• InChIKey: VVYWFNMLLJAQIQ-LFYBBSHMSA-N
• XLogP: 3.89
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.17
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 124641859) is propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1c(I)cc(I)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is VVYWFNMLLJAQIQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H15I2NO5S/c1-8(2)24-13(20)7-19-15(21)12(25-16(19)22)5-9-4-10(17)6-11(18)14(9)23-3/h4-6,8H,7H2,1-3H3/b12-5+.

What are the key properties of propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 587.17 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 124641859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).