4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C35H35N3O7S — CID 126019522

About 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126019522) has the molecular formula C35H35N3O7S and a molecular weight of 641.75 g/mol. Its IUPAC name is 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126019522
• Molecular Formula: C35H35N3O7S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.22
• IUPAC Name: 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H35N3O7S/c1-3-8-27-19-25(20-29(44-4-2)32(27)45-23-24-11-13-26(14-12-24)34(41)42)21-30-33(40)38(35(43)46-30)22-31(39)37-17-15-36(16-18-37)28-9-6-5-7-10-28/h3,5-7,9-14,19-21H,1,4,8,15-18,22-23H2,2H3,(H,41,42)/b30-21+
• InChIKey: LPXPLBYUYGUNIC-MWAVMZGNSA-N
• XLogP: 5.48
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126019522) is 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is LPXPLBYUYGUNIC-MWAVMZGNSA-N. The full InChI is InChI=1S/C35H35N3O7S/c1-3-8-27-19-25(20-29(44-4-2)32(27)45-23-24-11-13-26(14-12-24)34(41)42)21-30-33(40)38(35(43)46-30)22-31(39)37-17-15-36(16-18-37)28-9-6-5-7-10-28/h3,5-7,9-14,19-21H,1,4,8,15-18,22-23H2,2H3,(H,41,42)/b30-21+.

What are the key properties of 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?

4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 641.75 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126019522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).