(5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H22F3NO6S — CID 10152437

About (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10152437) has the molecular formula C24H22F3NO6S and a molecular weight of 509.50 g/mol. Its IUPAC name is (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10152437
• Molecular Formula: C24H22F3NO6S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.11
• IUPAC Name: (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC1(C)COc2c(-c3cc(/C=C4/SC(=O)NC4=O)ccc3OC(F)(F)F)cc(COCCO)cc21
• InChI: InChI=1S/C24H22F3NO6S/c1-23(2)12-33-20-16(8-14(9-17(20)23)11-32-6-5-29)15-7-13(3-4-18(15)34-24(25,26)27)10-19-21(30)28-22(31)35-19/h3-4,7-10,29H,5-6,11-12H2,1-2H3,(H,28,30,31)/b19-10+
• InChIKey: HALNEDDTDLVQAO-VXLYETTFSA-N
• XLogP: 4.76
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10152437) is (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC1(C)COc2c(-c3cc(/C=C4/SC(=O)NC4=O)ccc3OC(F)(F)F)cc(COCCO)cc21.

What is the InChIKey of (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is HALNEDDTDLVQAO-VXLYETTFSA-N. The full InChI is InChI=1S/C24H22F3NO6S/c1-23(2)12-33-20-16(8-14(9-17(20)23)11-32-6-5-29)15-7-13(3-4-18(15)34-24(25,26)27)10-19-21(30)28-22(31)35-19/h3-4,7-10,29H,5-6,11-12H2,1-2H3,(H,28,30,31)/b19-10+.

What are the key properties of (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 509.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10152437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).