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

C23H22BrN3O3S2 — CID 4757514

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

2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 4757514) has the molecular formula C23H22BrN3O3S2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 4757514
• Molecular Formula: C23H22BrN3O3S2
• Molecular Weight: 532.49 g/mol
• Exact Mass: 531.03
• IUPAC Name: 2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: CCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Br)C2=O)cc1
• InChI: InChI=1S/C23H22BrN3O3S2/c1-2-15-9-11-16(12-10-15)14-19-22(30)27(23(31)32-19)13-5-8-20(28)25-26-21(29)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: UGIKNLRRHKYNOZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 4757514) is 2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

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

The canonical SMILES for 2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Br)C2=O)cc1.

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

The InChIKey is UGIKNLRRHKYNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S2/c1-2-15-9-11-16(12-10-15)14-19-22(30)27(23(31)32-19)13-5-8-20(28)25-26-21(29)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,25,28)(H,26,29).

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

2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 532.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 4757514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).