propyl 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

C27H20ClF3N2O6S — CID 126171741

About propyl 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

propyl 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 126171741) has the molecular formula C27H20ClF3N2O6S and a molecular weight of 592.98 g/mol. Its IUPAC name is propyl 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: propyl 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: 126171741
• Molecular Formula: C27H20ClF3N2O6S
• Molecular Weight: 592.98 g/mol
• Exact Mass: 592.07
• IUPAC Name: propyl 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: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=O)ccc1Cl
• InChI: InChI=1S/C27H20ClF3N2O6S/c1-2-10-38-25(36)19-12-17(6-8-20(19)28)32-23(34)14-33-24(35)22(40-26(33)37)13-18-7-9-21(39-18)15-4-3-5-16(11-15)27(29,30)31/h3-9,11-13H,2,10,14H2,1H3,(H,32,34)/b22-13+
• InChIKey: YLVAIRRLUZICAZ-LPYMAVHISA-N
• XLogP: 6.86
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.98
LogP ≤ 5	6.86
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 propyl 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 propyl 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 126171741) is propyl 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 propyl 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 propyl 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 CCCOC(=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 propyl 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 YLVAIRRLUZICAZ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H20ClF3N2O6S/c1-2-10-38-25(36)19-12-17(6-8-20(19)28)32-23(34)14-33-24(35)22(40-26(33)37)13-18-7-9-21(39-18)15-4-3-5-16(11-15)27(29,30)31/h3-9,11-13H,2,10,14H2,1H3,(H,32,34)/b22-13+.

What are the key properties of propyl 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?

propyl 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 592.98 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 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 126171741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).