[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C26H20N4O3S — CID 23943644

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23943644) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
• PubChem CID: 23943644
• Molecular Formula: C26H20N4O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.13
• IUPAC Name: [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
• SMILES: Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccccc5)cs4)cc3[nH]2)cc1
• InChI: InChI=1S/C26H20N4O3S/c1-16-7-9-18(10-8-16)24-27-20-12-11-19(13-21(20)28-24)25(32)33-14-23(31)30-26-29-22(15-34-26)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28)(H,29,30,31)
• InChIKey: VJHIEBBAJBPDJQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23943644) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4nc(-c5ccccc5)cs4)cc3[nH]2)cc1.

What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

The InChIKey is VJHIEBBAJBPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-16-7-9-18(10-8-16)24-27-20-12-11-19(13-21(20)28-24)25(32)33-14-23(31)30-26-29-22(15-34-26)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,27,28)(H,29,30,31).

What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).