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

C32H21BrFN3O4S2 — CID 126111580

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

3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 126111580) has the molecular formula C32H21BrFN3O4S2 and a molecular weight of 674.57 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• PubChem CID: 126111580
• Molecular Formula: C32H21BrFN3O4S2
• Molecular Weight: 674.57 g/mol
• Exact Mass: 673.01
• IUPAC Name: 3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc(Br)c1OCc1ccccc1C#N
• InChI: InChI=1S/C32H21BrFN3O4S2/c1-40-27-14-19(13-26(33)29(27)41-18-22-6-3-2-5-21(22)17-35)15-28-31(39)37(32(42)43-28)25-8-4-7-20(16-25)30(38)36-24-11-9-23(34)10-12-24/h2-16H,18H2,1H3,(H,36,38)/b28-15+
• InChIKey: KFHRBPCXWNAJRJ-RWPZCVJISA-N
• XLogP: 7.71
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.57
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (CID 126111580) is 3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

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

The canonical SMILES for 3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc(Br)c1OCc1ccccc1C#N.

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

The InChIKey is KFHRBPCXWNAJRJ-RWPZCVJISA-N. The full InChI is InChI=1S/C32H21BrFN3O4S2/c1-40-27-14-19(13-26(33)29(27)41-18-22-6-3-2-5-21(22)17-35)15-28-31(39)37(32(42)43-28)25-8-4-7-20(16-25)30(38)36-24-11-9-23(34)10-12-24/h2-16H,18H2,1H3,(H,36,38)/b28-15+.

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

3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 674.57 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 126111580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).