2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C27H23FIN3O5S — CID 137079461

About 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 137079461) has the molecular formula C27H23FIN3O5S and a molecular weight of 647.47 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 137079461
• Molecular Formula: C27H23FIN3O5S
• Molecular Weight: 647.47 g/mol
• Exact Mass: 647.04
• IUPAC Name: 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)S2)cc1
• InChI: InChI=1S/C27H23FIN3O5S/c1-3-36-20-10-8-19(9-11-20)31-27-32-26(34)23(38-27)14-16-12-21(29)25(22(13-16)35-2)37-15-24(33)30-18-6-4-17(28)5-7-18/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,32,34)/b23-14+
• InChIKey: UEJADYBSSDDTAH-OEAKJJBVSA-N
• XLogP: 5.75
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.47
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
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-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 137079461) is 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)S2)cc1.

What is the InChIKey of 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is UEJADYBSSDDTAH-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H23FIN3O5S/c1-3-36-20-10-8-19(9-11-20)31-27-32-26(34)23(38-27)14-16-12-21(29)25(22(13-16)35-2)37-15-24(33)30-18-6-4-17(28)5-7-18/h4-14H,3,15H2,1-2H3,(H,30,33)(H,31,32,34)/b23-14+.

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

2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 647.47 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 137079461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).