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

C25H18FIN2O5S — CID 137079947

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

3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 137079947) has the molecular formula C25H18FIN2O5S and a molecular weight of 604.40 g/mol. Its IUPAC name is 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 137079947
• Molecular Formula: C25H18FIN2O5S
• Molecular Weight: 604.40 g/mol
• Exact Mass: 604.00
• IUPAC Name: 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C25H18FIN2O5S/c1-33-20-11-15(10-19(27)22(20)34-13-14-3-2-4-16(9-14)24(31)32)12-21-23(30)29-25(35-21)28-18-7-5-17(26)6-8-18/h2-12H,13H2,1H3,(H,31,32)(H,28,29,30)/b21-12+
• InChIKey: DGCGKTTUSCJOJK-CIAFOILYSA-N
• XLogP: 5.61
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.40
LogP ≤ 5	5.61
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 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 137079947) is 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OCc1cccc(C(=O)O)c1.

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

The InChIKey is DGCGKTTUSCJOJK-CIAFOILYSA-N. The full InChI is InChI=1S/C25H18FIN2O5S/c1-33-20-11-15(10-19(27)22(20)34-13-14-3-2-4-16(9-14)24(31)32)12-21-23(30)29-25(35-21)28-18-7-5-17(26)6-8-18/h2-12H,13H2,1H3,(H,31,32)(H,28,29,30)/b21-12+.

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

3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 604.40 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 137079947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).