2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide

C26H30IN3O4S — CID 126219321

About 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 126219321) has the molecular formula C26H30IN3O4S and a molecular weight of 607.51 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126219321
• Molecular Formula: C26H30IN3O4S
• Molecular Weight: 607.51 g/mol
• Exact Mass: 607.10
• IUPAC Name: 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H30IN3O4S/c1-6-33-21-13-18(14-22-25(32)30(17(4)5)26(35-22)28-16(2)3)12-20(27)24(21)34-15-23(31)29-19-10-8-7-9-11-19/h7-14,16-17H,6,15H2,1-5H3,(H,29,31)/b22-14+,28-26-
• InChIKey: ONPVYFJXVIXINS-BPRICDSQSA-N
• XLogP: 5.80
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 126219321) is 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide is CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?

The InChIKey is ONPVYFJXVIXINS-BPRICDSQSA-N. The full InChI is InChI=1S/C26H30IN3O4S/c1-6-33-21-13-18(14-22-25(32)30(17(4)5)26(35-22)28-16(2)3)12-20(27)24(21)34-15-23(31)29-19-10-8-7-9-11-19/h7-14,16-17H,6,15H2,1-5H3,(H,29,31)/b22-14+,28-26-.

What are the key properties of 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?

2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 607.51 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126219321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).