4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C25H27IN2O5S — CID 126209710

About 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126209710) has the molecular formula C25H27IN2O5S and a molecular weight of 594.47 g/mol. Its IUPAC name is 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126209710
• Molecular Formula: C25H27IN2O5S
• Molecular Weight: 594.47 g/mol
• Exact Mass: 594.07
• IUPAC Name: 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H27IN2O5S/c1-14(2)27-25-28(15(3)4)23(29)21(34-25)12-17-10-19(26)22(20(11-17)32-5)33-13-16-6-8-18(9-7-16)24(30)31/h6-12,14-15H,13H2,1-5H3,(H,30,31)/b21-12+,27-25-
• InChIKey: XLKBVLJJQFLGGL-KZINRLMESA-N
• XLogP: 5.67
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126209710) is 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is XLKBVLJJQFLGGL-KZINRLMESA-N. The full InChI is InChI=1S/C25H27IN2O5S/c1-14(2)27-25-28(15(3)4)23(29)21(34-25)12-17-10-19(26)22(20(11-17)32-5)33-13-16-6-8-18(9-7-16)24(30)31/h6-12,14-15H,13H2,1-5H3,(H,30,31)/b21-12+,27-25-.

What are the key properties of 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 594.47 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-iodo-6-methoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126209710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).