2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid

C16H16I2N2O4S — CID 3959365

About 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid

2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 3959365) has the molecular formula C16H16I2N2O4S and a molecular weight of 586.19 g/mol. Its IUPAC name is 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
• PubChem CID: 3959365
• Molecular Formula: C16H16I2N2O4S
• Molecular Weight: 586.19 g/mol
• Exact Mass: 585.89
• IUPAC Name: 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
• SMILES: CC/N=C1/SC(=Cc2cc(I)c(OCC(=O)O)c(I)c2)C(=O)N1CC
• InChI: InChI=1S/C16H16I2N2O4S/c1-3-19-16-20(4-2)15(23)12(25-16)7-9-5-10(17)14(11(18)6-9)24-8-13(21)22/h5-7H,3-4,8H2,1-2H3,(H,21,22)/b12-7?,19-16+
• InChIKey: DNDRHWSDIWUTRS-NBPAWREGSA-N
• XLogP: 3.67
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.19
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid (CID 3959365) is 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid is CC/N=C1/SC(=Cc2cc(I)c(OCC(=O)O)c(I)c2)C(=O)N1CC.

What is the InChIKey of 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

The InChIKey is DNDRHWSDIWUTRS-NBPAWREGSA-N. The full InChI is InChI=1S/C16H16I2N2O4S/c1-3-19-16-20(4-2)15(23)12(25-16)7-9-5-10(17)14(11(18)6-9)24-8-13(21)22/h5-7H,3-4,8H2,1-2H3,(H,21,22)/b12-7?,19-16+.

What are the key properties of 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 586.19 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 3959365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).