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

C26H18F3N3O6S — CID 126164112

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

N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126164112) has the molecular formula C26H18F3N3O6S and a molecular weight of 557.51 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126164112
• Molecular Formula: C26H18F3N3O6S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.09
• IUPAC Name: N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)c1
• InChI: InChI=1S/C26H18F3N3O6S/c1-15-5-4-7-18(11-15)30-23(33)14-31-24(34)22(39-25(31)35)12-16-6-2-3-8-20(16)38-21-10-9-17(26(27,28)29)13-19(21)32(36)37/h2-13H,14H2,1H3,(H,30,33)/b22-12+
• InChIKey: RYSQIBZBWMNCSR-WSDLNYQXSA-N
• XLogP: 6.39
• 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	557.51
LogP ≤ 5	6.39
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-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126164112) is N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)c1.

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

The InChIKey is RYSQIBZBWMNCSR-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H18F3N3O6S/c1-15-5-4-7-18(11-15)30-23(33)14-31-24(34)22(39-25(31)35)12-16-6-2-3-8-20(16)38-21-10-9-17(26(27,28)29)13-19(21)32(36)37/h2-13H,14H2,1H3,(H,30,33)/b22-12+.

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

N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 557.51 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126164112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).