5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide

C38H27F3N2O7S — CID 87837570

About 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide

5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 87837570) has the molecular formula C38H27F3N2O7S and a molecular weight of 712.70 g/mol. Its IUPAC name is 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 87837570
• Molecular Formula: C38H27F3N2O7S
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.15
• IUPAC Name: 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cc(/C=C3/SC(=O)N(Cc4cccc(Oc5ccccc5)c4)C3=O)ccc2O)cc1
• InChI: InChI=1S/C38H27F3N2O7S/c1-48-26-12-14-28(15-13-26)50-33-17-11-25(38(39,40)41)21-31(33)42-35(45)30-19-23(10-16-32(30)44)20-34-36(46)43(37(47)51-34)22-24-6-5-9-29(18-24)49-27-7-3-2-4-8-27/h2-21,44H,22H2,1H3,(H,42,45)/b34-20+
• InChIKey: KYCQSOXYXNOUTD-QXUDOOCXSA-N
• XLogP: 9.49
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 87837570) is 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide is COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cc(/C=C3/SC(=O)N(Cc4cccc(Oc5ccccc5)c4)C3=O)ccc2O)cc1.

What is the InChIKey of 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is KYCQSOXYXNOUTD-QXUDOOCXSA-N. The full InChI is InChI=1S/C38H27F3N2O7S/c1-48-26-12-14-28(15-13-26)50-33-17-11-25(38(39,40)41)21-31(33)42-35(45)30-19-23(10-16-32(30)44)20-34-36(46)43(37(47)51-34)22-24-6-5-9-29(18-24)49-27-7-3-2-4-8-27/h2-21,44H,22H2,1H3,(H,42,45)/b34-20+.

What are the key properties of 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide?

5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 712.70 g/mol, XLogP of 9.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87837570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).