ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C26H18ClF3N2O6S — CID 126159584

About ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126159584) has the molecular formula C26H18ClF3N2O6S and a molecular weight of 578.95 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126159584
• Molecular Formula: C26H18ClF3N2O6S
• Molecular Weight: 578.95 g/mol
• Exact Mass: 578.05
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)ccc1Cl
• InChI: InChI=1S/C26H18ClF3N2O6S/c1-2-37-24(35)18-11-16(6-8-19(18)27)31-22(33)13-32-23(34)21(39-25(32)36)12-17-7-9-20(38-17)14-4-3-5-15(10-14)26(28,29)30/h3-12H,2,13H2,1H3,(H,31,33)/b21-12+
• InChIKey: HQUNQFZXXWRURC-CIAFOILYSA-N
• XLogP: 6.47
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.95
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126159584) is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is HQUNQFZXXWRURC-CIAFOILYSA-N. The full InChI is InChI=1S/C26H18ClF3N2O6S/c1-2-37-24(35)18-11-16(6-8-19(18)27)31-22(33)13-32-23(34)21(39-25(32)36)12-17-7-9-20(38-17)14-4-3-5-15(10-14)26(28,29)30/h3-12H,2,13H2,1H3,(H,31,33)/b21-12+.

What are the key properties of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 578.95 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126159584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).