[2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate

C24H19FN4O5S2 — CID 135845569

About [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate

[2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 135845569) has the molecular formula C24H19FN4O5S2 and a molecular weight of 526.57 g/mol. Its IUPAC name is [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 135845569
• Molecular Formula: C24H19FN4O5S2
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.08
• IUPAC Name: [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
• SMILES: O=C(CC1S/C(=N\N=Cc2ccccc2OS(=O)(=O)c2ccccc2)NC1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H19FN4O5S2/c25-17-10-12-18(13-11-17)27-22(30)14-21-23(31)28-24(35-21)29-26-15-16-6-4-5-9-20(16)34-36(32,33)19-7-2-1-3-8-19/h1-13,15,21H,14H2,(H,27,30)(H,28,29,31)
• InChIKey: CWGULMWTSFHARY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 135845569) is [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate.

What is the SMILES notation for [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?

The canonical SMILES for [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate is O=C(CC1S/C(=N\N=Cc2ccccc2OS(=O)(=O)c2ccccc2)NC1=O)Nc1ccc(F)cc1.

What is the InChIKey of [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?

The InChIKey is CWGULMWTSFHARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O5S2/c25-17-10-12-18(13-11-17)27-22(30)14-21-23(31)28-24(35-21)29-26-15-16-6-4-5-9-20(16)34-36(32,33)19-7-2-1-3-8-19/h1-13,15,21H,14H2,(H,27,30)(H,28,29,31).

What are the key properties of [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?

[2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 526.57 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(Z)-[5-[2-(4-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 135845569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).