2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide

C27H22ClFIN3O4S — CID 137136645

About 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 137136645) has the molecular formula C27H22ClFIN3O4S and a molecular weight of 665.91 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 137136645
• Molecular Formula: C27H22ClFIN3O4S
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.00
• IUPAC Name: 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H22ClFIN3O4S/c1-3-36-22-12-16(11-20(30)25(22)37-14-24(34)31-18-9-7-17(29)8-10-18)13-23-26(35)33-27(38-23)32-21-6-4-5-19(28)15(21)2/h4-13H,3,14H2,1-2H3,(H,31,34)(H,32,33,35)/b23-13+
• InChIKey: OUGRGZKTVYWZCO-YDZHTSKRSA-N
• XLogP: 6.70
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	6.70
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-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide (CID 137136645) is 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is OUGRGZKTVYWZCO-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22ClFIN3O4S/c1-3-36-22-12-16(11-20(30)25(22)37-14-24(34)31-18-9-7-17(29)8-10-18)13-23-26(35)33-27(38-23)32-21-6-4-5-19(28)15(21)2/h4-13H,3,14H2,1-2H3,(H,31,34)(H,32,33,35)/b23-13+.

What are the key properties of 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 665.91 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137136645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).