5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C41H38N2O3S2 — CID 139647079

About 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 139647079) has the molecular formula C41H38N2O3S2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
• PubChem CID: 139647079
• Molecular Formula: C41H38N2O3S2
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.23
• IUPAC Name: 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(Cc2ccc(OCCN3CCSC(c4ccccc4)C3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H38N2O3S2/c44-39-37(29-31-21-23-36(24-22-31)46-27-25-42-26-28-47-38(30-42)32-13-5-1-6-14-32)48-40(45)43(39)41(33-15-7-2-8-16-33,34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-24,37-38H,25-30H2
• InChIKey: YKKRCIRBLUMVOY-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 49.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 139647079) is 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is O=C1SC(Cc2ccc(OCCN3CCSC(c4ccccc4)C3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

The InChIKey is YKKRCIRBLUMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O3S2/c44-39-37(29-31-21-23-36(24-22-31)46-27-25-42-26-28-47-38(30-42)32-13-5-1-6-14-32)48-40(45)43(39)41(33-15-7-2-8-16-33,34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-24,37-38H,25-30H2.

What are the key properties of 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?

5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 670.90 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(2-phenylthiomorpholin-4-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139647079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).