5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H25N3O5S — CID 18461325

About 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18461325) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18461325
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(Oc2ccc3nc(C(C)Oc4ccc(CC5SC(=O)NC5=O)cc4)[nH]c3c2)cc(C)c1O
• InChI: InChI=1S/C27H25N3O5S/c1-14-10-20(11-15(2)24(14)31)35-19-8-9-21-22(13-19)29-25(28-21)16(3)34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,16,23,31H,12H2,1-3H3,(H,28,29)(H,30,32,33)
• InChIKey: IXRAVJFSVUWPFN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18461325) is 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(Oc2ccc3nc(C(C)Oc4ccc(CC5SC(=O)NC5=O)cc4)[nH]c3c2)cc(C)c1O.

What is the InChIKey of 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is IXRAVJFSVUWPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-14-10-20(11-15(2)24(14)31)35-19-8-9-21-22(13-19)29-25(28-21)16(3)34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,16,23,31H,12H2,1-3H3,(H,28,29)(H,30,32,33).

What are the key properties of 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 503.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-[6-(4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18461325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).