5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C31H36N2O4S — CID 42602396

About 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 42602396) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 42602396
• Molecular Formula: C31H36N2O4S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.24
• IUPAC Name: 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(-c2cccc(CNc3ccc(CC4SC(=O)NC4=O)cc3)c2C)c(C)cc1OCCC(C)(C)O
• InChI: InChI=1S/C31H36N2O4S/c1-19-16-27(37-14-13-31(4,5)36)20(2)15-26(19)25-8-6-7-23(21(25)3)18-32-24-11-9-22(10-12-24)17-28-29(34)33-30(35)38-28/h6-12,15-16,28,32,36H,13-14,17-18H2,1-5H3,(H,33,34,35)
• InChIKey: IEGHBLZYPSGCKL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 42602396) is 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(-c2cccc(CNc3ccc(CC4SC(=O)NC4=O)cc3)c2C)c(C)cc1OCCC(C)(C)O.

What is the InChIKey of 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is IEGHBLZYPSGCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-19-16-27(37-14-13-31(4,5)36)20(2)15-26(19)25-8-6-7-23(21(25)3)18-32-24-11-9-22(10-12-24)17-28-29(34)33-30(35)38-28/h6-12,15-16,28,32,36H,13-14,17-18H2,1-5H3,(H,33,34,35).

What are the key properties of 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 532.71 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[3-[4-(3-hydroxy-3-methylbutoxy)-2,5-dimethylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42602396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).