5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H27NO3S — CID 59099682

About 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59099682) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 59099682
• Molecular Formula: C27H27NO3S
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.17
• IUPAC Name: 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(C)cc(CC(C)c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2)c1
• InChI: InChI=1S/C27H27NO3S/c1-17-12-18(2)14-21(13-17)15-19(3)22-6-10-24(11-7-22)31-23-8-4-20(5-9-23)16-25-26(29)28-27(30)32-25/h4-14,19,25H,15-16H2,1-3H3,(H,28,29,30)
• InChIKey: OYBWIUGKJJSHJQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 59099682) is 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(C)cc(CC(C)c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2)c1.

What is the InChIKey of 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is OYBWIUGKJJSHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-17-12-18(2)14-21(13-17)15-19(3)22-6-10-24(11-7-22)31-23-8-4-20(5-9-23)16-25-26(29)28-27(30)32-25/h4-14,19,25H,15-16H2,1-3H3,(H,28,29,30).

What are the key properties of 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.58 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59099682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).