3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide

C27H20FN3O2S2 — CID 126114292

About 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide

3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 126114292) has the molecular formula C27H20FN3O2S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• PubChem CID: 126114292
• Molecular Formula: C27H20FN3O2S2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.10
• IUPAC Name: 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• SMILES: Cc1c(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)c2ccccc2n1C
• InChI: InChI=1S/C27H20FN3O2S2/c1-16-22(21-8-3-4-9-23(21)30(16)2)15-24-26(33)31(27(34)35-24)20-7-5-6-17(14-20)25(32)29-19-12-10-18(28)11-13-19/h3-15H,1-2H3,(H,29,32)/b24-15+
• InChIKey: UMENCZUOTXXPFS-BUVRLJJBSA-N
• XLogP: 6.28
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (CID 126114292) is 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

What is the SMILES notation for 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The canonical SMILES for 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is Cc1c(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)c2ccccc2n1C.

What is the InChIKey of 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The InChIKey is UMENCZUOTXXPFS-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H20FN3O2S2/c1-16-22(21-8-3-4-9-23(21)30(16)2)15-24-26(33)31(27(34)35-24)20-7-5-6-17(14-20)25(32)29-19-12-10-18(28)11-13-19/h3-15H,1-2H3,(H,29,32)/b24-15+.

What are the key properties of 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 501.61 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 126114292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).