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

C20H25IN2O5S — CID 126221396

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]acetic acid

2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126221396) has the molecular formula C20H25IN2O5S and a molecular weight of 532.40 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]acetic acid.

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]acetic acid
• PubChem CID: 126221396
• Molecular Formula: C20H25IN2O5S
• Molecular Weight: 532.40 g/mol
• Exact Mass: 532.05
• 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]acetic acid
• SMILES: CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C20H25IN2O5S/c1-6-27-15-8-13(7-14(21)18(15)28-10-17(24)25)9-16-19(26)23(12(4)5)20(29-16)22-11(2)3/h7-9,11-12H,6,10H2,1-5H3,(H,24,25)/b16-9+,22-20-
• InChIKey: YHYKWTGVIKZSES-CFDPHTCUSA-N
• XLogP: 4.24
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.40
LogP ≤ 5	4.24
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]acetic acid?

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]acetic acid (CID 126221396) 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]acetic acid.

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]acetic acid?

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]acetic acid is CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)O.

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]acetic acid?

The InChIKey is YHYKWTGVIKZSES-CFDPHTCUSA-N. The full InChI is InChI=1S/C20H25IN2O5S/c1-6-27-15-8-13(7-14(21)18(15)28-10-17(24)25)9-16-19(26)23(12(4)5)20(29-16)22-11(2)3/h7-9,11-12H,6,10H2,1-5H3,(H,24,25)/b16-9+,22-20-.

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]acetic acid?

2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 532.40 g/mol, XLogP of 4.24, 8 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]acetic acid is sourced from PubChem (CID 126221396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).