2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

C22H18BrN3O3S2 — CID 6531572

About 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (PubChem CID 6531572) has the molecular formula C22H18BrN3O3S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
• PubChem CID: 6531572
• Molecular Formula: C22H18BrN3O3S2
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.00
• IUPAC Name: 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
• SMILES: O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1Br
• InChI: InChI=1S/C22H18BrN3O3S2/c23-17-11-5-4-10-16(17)20(28)25-24-19(27)13-14-26-21(29)18(31-22(26)30)12-6-9-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,24,27)(H,25,28)/b9-6+,18-12-
• InChIKey: KLEVTFWLHNPALY-YKYHQJSKSA-N
• XLogP: 4.06
• 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	516.44
LogP ≤ 5	4.06
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'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

The IUPAC name of 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (CID 6531572) is 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

What is the SMILES notation for 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

The canonical SMILES for 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1Br.

What is the InChIKey of 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

The InChIKey is KLEVTFWLHNPALY-YKYHQJSKSA-N. The full InChI is InChI=1S/C22H18BrN3O3S2/c23-17-11-5-4-10-16(17)20(28)25-24-19(27)13-14-26-21(29)18(31-22(26)30)12-6-9-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,24,27)(H,25,28)/b9-6+,18-12-.

What are the key properties of 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide has a molecular weight of 516.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 6531572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).