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

C31H26ClN3O4S — CID 86758444

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

5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 86758444) has the molecular formula C31H26ClN3O4S and a molecular weight of 572.09 g/mol. Its IUPAC name is 5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
• PubChem CID: 86758444
• Molecular Formula: C31H26ClN3O4S
• Molecular Weight: 572.09 g/mol
• Exact Mass: 571.13
• IUPAC Name: 5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
• SMILES: Cl.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C31H25N3O4S.ClH/c1-34-27-18-25(38-24-13-9-22(10-14-24)21-5-3-2-4-6-21)15-16-26(27)32-29(34)19-37-23-11-7-20(8-12-23)17-28-30(35)33-31(36)39-28;/h2-16,18,28H,17,19H2,1H3,(H,33,35,36);1H
• InChIKey: DBWQKDRTGNRDOW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.09
LogP ≤ 5	6.93
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-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?

The IUPAC name of 5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 86758444) is 5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

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

The canonical SMILES for 5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(-c4ccccc4)cc3)cc21.

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

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

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

5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 572.09 g/mol, XLogP of 6.93, 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-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 86758444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).