ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate

C29H26N4O5S — CID 50741151

About ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (PubChem CID 50741151) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
• PubChem CID: 50741151
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2SC(N3N=C(c4ccccc4)CC3c3ccccc3O)=NC2=O)cc1
• InChI: InChI=1S/C29H26N4O5S/c1-2-38-28(37)19-12-14-20(15-13-19)30-26(35)17-25-27(36)31-29(39-25)33-23(21-10-6-7-11-24(21)34)16-22(32-33)18-8-4-3-5-9-18/h3-15,23,25,34H,2,16-17H2,1H3,(H,30,35)
• InChIKey: NBIGLIQXWJDLCF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (CID 50741151) is ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2SC(N3N=C(c4ccccc4)CC3c3ccccc3O)=NC2=O)cc1.

What is the InChIKey of ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

The InChIKey is NBIGLIQXWJDLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-2-38-28(37)19-12-14-20(15-13-19)30-26(35)17-25-27(36)31-29(39-25)33-23(21-10-6-7-11-24(21)34)16-22(32-33)18-8-4-3-5-9-18/h3-15,23,25,34H,2,16-17H2,1H3,(H,30,35).

What are the key properties of ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate has a molecular weight of 542.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50741151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).