N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide

C20H15BrFN3O3S2 — CID 4755871

About N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide

N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide (PubChem CID 4755871) has the molecular formula C20H15BrFN3O3S2 and a molecular weight of 508.39 g/mol. Its IUPAC name is N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide.

Molecular Properties

• Compound Name: N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide
• PubChem CID: 4755871
• Molecular Formula: C20H15BrFN3O3S2
• Molecular Weight: 508.39 g/mol
• Exact Mass: 506.97
• IUPAC Name: N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide
• SMILES: O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)NNC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C20H15BrFN3O3S2/c21-14-3-1-2-12(10-14)11-16-19(28)25(20(29)30-16)9-8-17(26)23-24-18(27)13-4-6-15(22)7-5-13/h1-7,10-11H,8-9H2,(H,23,26)(H,24,27)
• InChIKey: QFKGNXHZSXKQAS-UHFFFAOYSA-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 N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide?

The IUPAC name of N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide (CID 4755871) is N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide.

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

The canonical SMILES for N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide is O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)NNC(=O)c1ccc(F)cc1.

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

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

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

N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide 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 N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 4755871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).