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

C26H20BrFN2O3S2 — CID 126108598

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

3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 126108598) has the molecular formula C26H20BrFN2O3S2 and a molecular weight of 571.49 g/mol. Its IUPAC name is 3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• PubChem CID: 126108598
• Molecular Formula: C26H20BrFN2O3S2
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.01
• IUPAC Name: 3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• SMILES: CC(C)Oc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O
• InChI: InChI=1S/C26H20BrFN2O3S2/c1-15(2)33-22-11-6-18(27)12-17(22)14-23-25(32)30(26(34)35-23)21-5-3-4-16(13-21)24(31)29-20-9-7-19(28)8-10-20/h3-15H,1-2H3,(H,29,31)/b23-14+
• InChIKey: YHOGDUMYEQBHNB-OEAKJJBVSA-N
• XLogP: 7.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	7.03
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-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (CID 126108598) is 3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

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

The canonical SMILES for 3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is CC(C)Oc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(C(=O)Nc3ccc(F)cc3)c2)C1=O.

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

The InChIKey is YHOGDUMYEQBHNB-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H20BrFN2O3S2/c1-15(2)33-22-11-6-18(27)12-17(22)14-23-25(32)30(26(34)35-23)21-5-3-4-16(13-21)24(31)29-20-9-7-19(28)8-10-20/h3-15H,1-2H3,(H,29,31)/b23-14+.

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

3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 571.49 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 126108598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).