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

C27H22N4O4S — CID 23802715

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

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23802715) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23802715
• Molecular Formula: C27H22N4O4S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.14
• IUPAC Name: [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
• SMILES: CCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)n2)cc1
• InChI: InChI=1S/C27H22N4O4S/c1-2-34-20-11-8-17(9-12-20)23-16-36-27(30-23)31-24(32)15-35-26(33)19-10-13-21-22(14-19)29-25(28-21)18-6-4-3-5-7-18/h3-14,16H,2,15H2,1H3,(H,28,29)(H,30,31,32)
• InChIKey: QAVWUGZCHLCQQW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.55
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-phenyl-3H-benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23802715) is [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate.

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

The canonical SMILES for [2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate is CCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)n2)cc1.

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

The InChIKey is QAVWUGZCHLCQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-2-34-20-11-8-17(9-12-20)23-16-36-27(30-23)31-24(32)15-35-26(33)19-10-13-21-22(14-19)29-25(28-21)18-6-4-3-5-7-18/h3-14,16H,2,15H2,1H3,(H,28,29)(H,30,31,32).

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

[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 5.55, 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-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23802715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).