4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

C26H20F2N6O6S4 — CID 4756133

About 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide

4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (PubChem CID 4756133) has the molecular formula C26H20F2N6O6S4 and a molecular weight of 678.75 g/mol. Its IUPAC name is 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
• PubChem CID: 4756133
• Molecular Formula: C26H20F2N6O6S4
• Molecular Weight: 678.75 g/mol
• Exact Mass: 678.03
• IUPAC Name: 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
• SMILES: O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)NNC(=O)c3ccc(F)cc3)C2=O)SC1=S)NNC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H20F2N6O6S4/c27-15-5-1-13(2-6-15)21(37)31-29-17(35)9-11-33-23(39)19(43-25(33)41)20-24(40)34(26(42)44-20)12-10-18(36)30-32-22(38)14-3-7-16(28)8-4-14/h1-8H,9-12H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
• InChIKey: ILCDSXYRJXCDRX-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

The IUPAC name of 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide (CID 4756133) is 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide.

What is the SMILES notation for 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

The canonical SMILES for 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)NNC(=O)c3ccc(F)cc3)C2=O)SC1=S)NNC(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

The InChIKey is ILCDSXYRJXCDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O6S4/c27-15-5-1-13(2-6-15)21(37)31-29-17(35)9-11-33-23(39)19(43-25(33)41)20-24(40)34(26(42)44-20)12-10-18(36)30-32-22(38)14-3-7-16(28)8-4-14/h1-8H,9-12H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38).

What are the key properties of 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide?

4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide has a molecular weight of 678.75 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N'-[3-[5-[3-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 4756133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).