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

C27H24ClN3O5S — CID 18461322

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

5-[[4-[1-[6-(2-chloro-4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18461322) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is 5-[[4-[1-[6-(2-chloro-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-(2-chloro-4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18461322
• Molecular Formula: C27H24ClN3O5S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.11
• IUPAC Name: 5-[[4-[1-[6-(2-chloro-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)c(Cl)c(C)c1O
• InChI: InChI=1S/C27H24ClN3O5S/c1-13-10-21(23(28)14(2)24(13)32)36-18-8-9-19-20(12-18)30-25(29-19)15(3)35-17-6-4-16(5-7-17)11-22-26(33)31-27(34)37-22/h4-10,12,15,22,32H,11H2,1-3H3,(H,29,30)(H,31,33,34)
• InChIKey: AAKGMPARDZMLEB-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	6.37
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-(2-chloro-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-(2-chloro-4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18461322) is 5-[[4-[1-[6-(2-chloro-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-(2-chloro-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-(2-chloro-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)c(Cl)c(C)c1O.

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

The InChIKey is AAKGMPARDZMLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-13-10-21(23(28)14(2)24(13)32)36-18-8-9-19-20(12-18)30-25(29-19)15(3)35-17-6-4-16(5-7-17)11-22-26(33)31-27(34)37-22/h4-10,12,15,22,32H,11H2,1-3H3,(H,29,30)(H,31,33,34).

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

5-[[4-[1-[6-(2-chloro-4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 538.03 g/mol, XLogP of 6.37, 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-(2-chloro-4-hydroxy-3,5-dimethylphenoxy)-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18461322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).