(5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione

C27H33NO4S — CID 54586153

About (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione

(5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 54586153) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 54586153
• Molecular Formula: C27H33NO4S
• Molecular Weight: 467.63 g/mol
• Exact Mass: 467.21
• IUPAC Name: (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1
• InChI: InChI=1S/C27H33NO4S/c1-2-8-21-17-20(19-9-4-3-5-10-19)13-14-24(21)32-16-7-15-31-23-12-6-11-22(18-23)25-26(29)28-27(30)33-25/h6,11-14,17-19,25H,2-5,7-10,15-16H2,1H3,(H,28,29,30)/t25-/m1/s1
• InChIKey: AGIZWZHGBUGOHX-RUZDIDTESA-N
• XLogP: 6.56
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 54586153) is (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc([C@H]2SC(=O)NC2=O)c1.

What is the InChIKey of (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is AGIZWZHGBUGOHX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33NO4S/c1-2-8-21-17-20(19-9-4-3-5-10-19)13-14-24(21)32-16-7-15-31-23-12-6-11-22(18-23)25-26(29)28-27(30)33-25/h6,11-14,17-19,25H,2-5,7-10,15-16H2,1H3,(H,28,29,30)/t25-/m1/s1.

What are the key properties of (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

(5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 467.63 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[3-(4-cyclohexyl-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54586153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).