2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C22H21IN2O6S — CID 5226804

About 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 5226804) has the molecular formula C22H21IN2O6S and a molecular weight of 568.39 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 5226804
• Molecular Formula: C22H21IN2O6S
• Molecular Weight: 568.39 g/mol
• Exact Mass: 568.02
• IUPAC Name: 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: COCCN1C(=O)C(=Cc2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C22H21IN2O6S/c1-29-9-8-25-21(28)18(32-22(25)24-15-6-4-3-5-7-15)12-14-10-16(23)20(17(11-14)30-2)31-13-19(26)27/h3-7,10-12H,8-9,13H2,1-2H3,(H,26,27)/b18-12?,24-22-
• InChIKey: XNBDDERWYHUCGP-UWZGKNNRSA-N
• XLogP: 4.01
• TPSA: 97.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.39
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 5226804) is 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COCCN1C(=O)C(=Cc2cc(I)c(OCC(=O)O)c(OC)c2)S/C1=N\c1ccccc1.

What is the InChIKey of 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is XNBDDERWYHUCGP-UWZGKNNRSA-N. The full InChI is InChI=1S/C22H21IN2O6S/c1-29-9-8-25-21(28)18(32-22(25)24-15-6-4-3-5-7-15)12-14-10-16(23)20(17(11-14)30-2)31-13-19(26)27/h3-7,10-12H,8-9,13H2,1-2H3,(H,26,27)/b18-12?,24-22-.

What are the key properties of 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 568.39 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5226804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).