2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid

C31H25NO5S — CID 23514191

About 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid

2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid (PubChem CID 23514191) has the molecular formula C31H25NO5S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid
• PubChem CID: 23514191
• Molecular Formula: C31H25NO5S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.15
• IUPAC Name: 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H25NO5S/c33-28(34)21-37-26-18-16-22(17-19-26)20-27-29(35)32(30(36)38-27)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27H,20-21H2,(H,33,34)
• InChIKey: IYIDPBYKPSUCKG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid (CID 23514191) is 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CC2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.

What is the InChIKey of 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid?

The InChIKey is IYIDPBYKPSUCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5S/c33-28(34)21-37-26-18-16-22(17-19-26)20-27-29(35)32(30(36)38-27)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27H,20-21H2,(H,33,34).

What are the key properties of 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid?

2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid has a molecular weight of 523.61 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid is sourced from PubChem (CID 23514191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).