N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H15F4N3O6S — CID 126249887

About N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126249887) has the molecular formula C25H15F4N3O6S and a molecular weight of 561.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126249887
• Molecular Formula: C25H15F4N3O6S
• Molecular Weight: 561.47 g/mol
• Exact Mass: 561.06
• IUPAC Name: N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C25H15F4N3O6S/c26-16-2-1-3-17(12-16)30-22(33)13-31-23(34)21(39-24(31)35)10-14-4-7-18(8-5-14)38-20-9-6-15(25(27,28)29)11-19(20)32(36)37/h1-12H,13H2,(H,30,33)/b21-10+
• InChIKey: ZRMXKBWFOJZSBA-UFFVCSGVSA-N
• XLogP: 6.22
• TPSA: 118.85 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	561.47
LogP ≤ 5	6.22
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126249887) is N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1=O)Nc1cccc(F)c1.

What is the InChIKey of N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ZRMXKBWFOJZSBA-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H15F4N3O6S/c26-16-2-1-3-17(12-16)30-22(33)13-31-23(34)21(39-24(31)35)10-14-4-7-18(8-5-14)38-20-9-6-15(25(27,28)29)11-19(20)32(36)37/h1-12H,13H2,(H,30,33)/b21-10+.

What are the key properties of N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 561.47 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[(5E)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126249887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).