1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C37H36FN3O3S — CID 142198244

About 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 142198244) has the molecular formula C37H36FN3O3S and a molecular weight of 621.78 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• PubChem CID: 142198244
• Molecular Formula: C37H36FN3O3S
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.25
• IUPAC Name: 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1cc(-c2ccccc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1N1CCCS1
• InChI: InChI=1S/C37H36FN3O3S/c1-24-19-31(25-9-4-2-5-10-25)27(21-35(24)40-17-8-18-45-40)23-44-29-14-15-30(32(38)22-29)36-39-33-20-26(37(42)43)13-16-34(33)41(36)28-11-6-3-7-12-28/h2,4-5,9-10,13-16,19-22,28H,3,6-8,11-12,17-18,23H2,1H3,(H,42,43)
• InChIKey: DVZZDPLMNGRVOO-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 142198244) is 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is Cc1cc(-c2ccccc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)cc1N1CCCS1.

What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

The InChIKey is DVZZDPLMNGRVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN3O3S/c1-24-19-31(25-9-4-2-5-10-25)27(21-35(24)40-17-8-18-45-40)23-44-29-14-15-30(32(38)22-29)36-39-33-20-26(37(42)43)13-16-34(33)41(36)28-11-6-3-7-12-28/h2,4-5,9-10,13-16,19-22,28H,3,6-8,11-12,17-18,23H2,1H3,(H,42,43).

What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?

1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 621.78 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[2-fluoro-4-[[4-methyl-2-phenyl-5-(1,2-thiazolidin-2-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142198244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).