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

C27H20F3N3O6S — CID 126165025

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

N-(3,4-dimethylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126165025) has the molecular formula C27H20F3N3O6S and a molecular weight of 571.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126165025
• Molecular Formula: C27H20F3N3O6S
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.10
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)cc1C
• InChI: InChI=1S/C27H20F3N3O6S/c1-15-7-9-19(11-16(15)2)31-24(34)14-32-25(35)23(40-26(32)36)12-17-5-3-4-6-21(17)39-22-10-8-18(27(28,29)30)13-20(22)33(37)38/h3-13H,14H2,1-2H3,(H,31,34)/b23-12+
• InChIKey: LLHDJNQBSJLOBU-FSJBWODESA-N
• XLogP: 6.70
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	6.70
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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126165025) is N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)cc1C.

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

The InChIKey is LLHDJNQBSJLOBU-FSJBWODESA-N. The full InChI is InChI=1S/C27H20F3N3O6S/c1-15-7-9-19(11-16(15)2)31-24(34)14-32-25(35)23(40-26(32)36)12-17-5-3-4-6-21(17)39-22-10-8-18(27(28,29)30)13-20(22)33(37)38/h3-13H,14H2,1-2H3,(H,31,34)/b23-12+.

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

N-(3,4-dimethylphenyl)-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 571.53 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-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 126165025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).