2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

C20H15Cl2IN2O5S — CID 137081063

About 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 137081063) has the molecular formula C20H15Cl2IN2O5S and a molecular weight of 593.23 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• PubChem CID: 137081063
• Molecular Formula: C20H15Cl2IN2O5S
• Molecular Weight: 593.23 g/mol
• Exact Mass: 591.91
• IUPAC Name: 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C20H15Cl2IN2O5S/c1-2-29-14-7-10(6-12(23)18(14)30-9-16(26)27)8-15-19(28)25-20(31-15)24-13-5-3-4-11(21)17(13)22/h3-8H,2,9H2,1H3,(H,26,27)(H,24,25,28)/b15-8+
• InChIKey: DMDMLQGZUFWLNS-OVCLIPMQSA-N
• XLogP: 5.35
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.23
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 137081063) is 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The InChIKey is DMDMLQGZUFWLNS-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H15Cl2IN2O5S/c1-2-29-14-7-10(6-12(23)18(14)30-9-16(26)27)8-15-19(28)25-20(31-15)24-13-5-3-4-11(21)17(13)22/h3-8H,2,9H2,1H3,(H,26,27)(H,24,25,28)/b15-8+.

What are the key properties of 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 593.23 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 137081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).