2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide

C26H25ClF3N5O5S2 — CID 123586985

About 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide

2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide (PubChem CID 123586985) has the molecular formula C26H25ClF3N5O5S2 and a molecular weight of 644.10 g/mol. Its IUPAC name is 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide
• PubChem CID: 123586985
• Molecular Formula: C26H25ClF3N5O5S2
• Molecular Weight: 644.10 g/mol
• Exact Mass: 643.09
• IUPAC Name: 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide
• SMILES: [H]/N=C(\C)c1cc(C=C2SC(=O)N(CC(=O)NS(=O)(=O)N3CCCC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C26H25ClF3N5O5S2/c1-15(31)19-10-16(4-7-21(19)32-13-17-5-6-18(27)12-20(17)26(28,29)30)11-22-24(37)35(25(38)41-22)14-23(36)33-42(39,40)34-8-2-3-9-34/h4-7,10-12,31-32H,2-3,8-9,13-14H2,1H3,(H,33,36)/b22-11?,31-15+
• InChIKey: UHHNZEUJWGQWGU-CXNIJWRKSA-N
• XLogP: 4.85
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.10
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide?

The IUPAC name of 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide (CID 123586985) is 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide.

What is the SMILES notation for 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide?

The canonical SMILES for 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide is [H]/N=C(\C)c1cc(C=C2SC(=O)N(CC(=O)NS(=O)(=O)N3CCCC3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide?

The InChIKey is UHHNZEUJWGQWGU-CXNIJWRKSA-N. The full InChI is InChI=1S/C26H25ClF3N5O5S2/c1-15(31)19-10-16(4-7-21(19)32-13-17-5-6-18(27)12-20(17)26(28,29)30)11-22-24(37)35(25(38)41-22)14-23(36)33-42(39,40)34-8-2-3-9-34/h4-7,10-12,31-32H,2-3,8-9,13-14H2,1H3,(H,33,36)/b22-11?,31-15+.

What are the key properties of 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide?

2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide has a molecular weight of 644.10 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]-3-ethanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-pyrrolidin-1-ylsulfonylacetamide is sourced from PubChem (CID 123586985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).