5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C31H25N3O4S — CID 86758434

About 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86758434) has the molecular formula C31H25N3O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 86758434
• Molecular Formula: C31H25N3O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.16
• IUPAC Name: 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccccc3-c3ccccc3)cc21
• InChI: InChI=1S/C31H25N3O4S/c1-34-26-18-23(38-27-10-6-5-9-24(27)21-7-3-2-4-8-21)15-16-25(26)32-29(34)19-37-22-13-11-20(12-14-22)17-28-30(35)33-31(36)39-28/h2-16,18,28H,17,19H2,1H3,(H,33,35,36)
• InChIKey: ITNYZILHHJKJSA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
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-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 86758434) is 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccccc3-c3ccccc3)cc21.

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

The InChIKey is ITNYZILHHJKJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4S/c1-34-26-18-23(38-27-10-6-5-9-24(27)21-7-3-2-4-8-21)15-16-25(26)32-29(34)19-37-22-13-11-20(12-14-22)17-28-30(35)33-31(36)39-28/h2-16,18,28H,17,19H2,1H3,(H,33,35,36).

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

5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 535.63 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86758434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).