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

C20H15BrFN3O3S2 — CID 6202199

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

2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (PubChem CID 6202199) has the molecular formula C20H15BrFN3O3S2 and a molecular weight of 508.39 g/mol. Its IUPAC name is 2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
• PubChem CID: 6202199
• Molecular Formula: C20H15BrFN3O3S2
• Molecular Weight: 508.39 g/mol
• Exact Mass: 506.97
• IUPAC Name: 2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NNC(=O)c1ccccc1Br
• InChI: InChI=1S/C20H15BrFN3O3S2/c21-14-7-3-2-6-13(14)18(27)24-23-17(26)9-10-25-19(28)16(30-20(25)29)11-12-5-1-4-8-15(12)22/h1-8,11H,9-10H2,(H,23,26)(H,24,27)/b16-11-
• InChIKey: OFJIEQQRYHIQNP-WJDWOHSUSA-N
• XLogP: 3.64
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	3.64
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)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

The IUPAC name of 2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (CID 6202199) is 2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

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

The canonical SMILES for 2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NNC(=O)c1ccccc1Br.

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

The InChIKey is OFJIEQQRYHIQNP-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15BrFN3O3S2/c21-14-7-3-2-6-13(14)18(27)24-23-17(26)9-10-25-19(28)16(30-20(25)29)11-12-5-1-4-8-15(12)22/h1-8,11H,9-10H2,(H,23,26)(H,24,27)/b16-11-.

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

2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide has a molecular weight of 508.39 g/mol, XLogP of 3.64, 5 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)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 6202199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).