benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate

C35H33NO7S — CID 134465280

About benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate

benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate (PubChem CID 134465280) has the molecular formula C35H33NO7S and a molecular weight of 611.72 g/mol. Its IUPAC name is benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate
• PubChem CID: 134465280
• Molecular Formula: C35H33NO7S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.20
• IUPAC Name: benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate
• SMILES: CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc([C@@]2(C(=O)OCc3ccccc3)SC(=O)NC2=O)c1
• InChI: InChI=1S/C35H33NO7S/c1-2-11-26-22-30(43-28-15-7-4-8-16-28)18-19-31(26)41-21-10-20-40-29-17-9-14-27(23-29)35(32(37)36-34(39)44-35)33(38)42-24-25-12-5-3-6-13-25/h3-9,12-19,22-23H,2,10-11,20-21,24H2,1H3,(H,36,37,39)/t35-/m1/s1
• InChIKey: FOJYOVGAQDJPJI-PGUFJCEWSA-N
• XLogP: 7.20
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate?

The IUPAC name of benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate (CID 134465280) is benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate.

What is the SMILES notation for benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate?

The canonical SMILES for benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc([C@@]2(C(=O)OCc3ccccc3)SC(=O)NC2=O)c1.

What is the InChIKey of benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate?

The InChIKey is FOJYOVGAQDJPJI-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H33NO7S/c1-2-11-26-22-30(43-28-15-7-4-8-16-28)18-19-31(26)41-21-10-20-40-29-17-9-14-27(23-29)35(32(37)36-34(39)44-35)33(38)42-24-25-12-5-3-6-13-25/h3-9,12-19,22-23H,2,10-11,20-21,24H2,1H3,(H,36,37,39)/t35-/m1/s1.

What are the key properties of benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate?

benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate has a molecular weight of 611.72 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 134465280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).