2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H16F3N3O4S2 — CID 1419516

About 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1419516) has the molecular formula C25H16F3N3O4S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 1419516
• Molecular Formula: C25H16F3N3O4S2
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.05
• IUPAC Name: 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CN1C(=O)C(=C2SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H16F3N3O4S2/c26-25(27,28)14-5-3-6-15(11-14)29-19(32)13-30-18-9-2-1-8-17(18)20(22(30)33)21-23(34)31(24(36)37-21)12-16-7-4-10-35-16/h1-11H,12-13H2,(H,29,32)
• InChIKey: DUNIIOURMSMXRR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1419516) is 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)C(=C2SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is DUNIIOURMSMXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O4S2/c26-25(27,28)14-5-3-6-15(11-14)29-19(32)13-30-18-9-2-1-8-17(18)20(22(30)33)21-23(34)31(24(36)37-21)12-16-7-4-10-35-16/h1-11H,12-13H2,(H,29,32).

What are the key properties of 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 543.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1419516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).