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

C22H20BrN3O3S2 — CID 4762438

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

2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 4762438) has the molecular formula C22H20BrN3O3S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 4762438
• Molecular Formula: C22H20BrN3O3S2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.01
• IUPAC Name: 2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: Cc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Br)C2=O)cc1
• InChI: InChI=1S/C22H20BrN3O3S2/c1-14-8-10-15(11-9-14)13-18-21(29)26(22(30)31-18)12-4-7-19(27)24-25-20(28)16-5-2-3-6-17(16)23/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,24,27)(H,25,28)
• InChIKey: QOPFTHCPTHRVRR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	4.20
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-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The IUPAC name of 2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 4762438) is 2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

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

The canonical SMILES for 2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is Cc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Br)C2=O)cc1.

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

The InChIKey is QOPFTHCPTHRVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S2/c1-14-8-10-15(11-9-14)13-18-21(29)26(22(30)31-18)12-4-7-19(27)24-25-20(28)16-5-2-3-6-17(16)23/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,24,27)(H,25,28).

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

2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 518.46 g/mol, XLogP of 4.20, 6 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-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 4762438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).