4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide

C21H18BrN3O4S2 — CID 4756768

About 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide

4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (PubChem CID 4756768) has the molecular formula C21H18BrN3O4S2 and a molecular weight of 520.43 g/mol. Its IUPAC name is 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
• PubChem CID: 4756768
• Molecular Formula: C21H18BrN3O4S2
• Molecular Weight: 520.43 g/mol
• Exact Mass: 518.99
• IUPAC Name: 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
• SMILES: CCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccc(Br)cc3)C2=O)cc1
• InChI: InChI=1S/C21H18BrN3O4S2/c1-2-29-16-9-3-13(4-10-16)11-17-20(28)25(21(30)31-17)12-18(26)23-24-19(27)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BINGFTOWZYIUPX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?

The IUPAC name of 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide (CID 4756768) is 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide.

What is the SMILES notation for 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?

The canonical SMILES for 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is CCOc1ccc(C=C2SC(=S)N(CC(=O)NNC(=O)c3ccc(Br)cc3)C2=O)cc1.

What is the InChIKey of 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?

The InChIKey is BINGFTOWZYIUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4S2/c1-2-29-16-9-3-13(4-10-16)11-17-20(28)25(21(30)31-17)12-18(26)23-24-19(27)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,23,26)(H,24,27).

What are the key properties of 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide?

4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide has a molecular weight of 520.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N'-[2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 4756768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).