[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C28H24N4O4S — CID 23943642

About [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23943642) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
• PubChem CID: 23943642
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
• SMILES: CCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)n2)cc1
• InChI: InChI=1S/C28H24N4O4S/c1-3-35-21-11-8-18(9-12-21)24-16-37-28(31-24)32-25(33)15-36-27(34)20-10-13-22-23(14-20)30-26(29-22)19-6-4-17(2)5-7-19/h4-14,16H,3,15H2,1-2H3,(H,29,30)(H,31,32,33)
• InChIKey: HAKOPMPUWOPYNA-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23943642) is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

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

The canonical SMILES for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is CCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4nc(-c5ccc(C)cc5)[nH]c4c3)n2)cc1.

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

The InChIKey is HAKOPMPUWOPYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-3-35-21-11-8-18(9-12-21)24-16-37-28(31-24)32-25(33)15-36-27(34)20-10-13-22-23(14-20)30-26(29-22)19-6-4-17(2)5-7-19/h4-14,16H,3,15H2,1-2H3,(H,29,30)(H,31,32,33).

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

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).