5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

C₂₈H₂₈N₄O₄S — CID 158315106

About 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 158315106) has the molecular formula C₂₈H₂₈N₄O₄S and a molecular weight of 516.62 g/mol. Its IUPAC name is 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 158315106
• Molecular Formula: C₂₈H₂₈N₄O₄S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(Oc2ccc3nc(COc4ccc(CC5(C)SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N
• InChI: InChI=1S/C28H28N4O4S/c1-16-11-21(12-17(2)25(16)29)36-20-9-10-22-23(13-20)32(4)24(30-22)15-35-19-7-5-18(6-8-19)14-28(3)26(33)31-27(34)37-28/h5-13H,14-15,29H2,1-4H3,(H,31,33,34)
• InChIKey: RMIFRUSJGUIUJA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (CID 158315106) is 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is Cc1cc(Oc2ccc3nc(COc4ccc(CC5(C)SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N.

What is the InChIKey of 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The InChIKey is RMIFRUSJGUIUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-16-11-21(12-17(2)25(16)29)36-20-9-10-22-23(13-20)32(4)24(30-22)15-35-19-7-5-18(6-8-19)14-28(3)26(33)31-27(34)37-28/h5-13H,14-15,29H2,1-4H3,(H,31,33,34).

What are the key properties of 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 516.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 158315106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158315106 — identifiers, structure, computed properties (public domain)

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