N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C25H20FN3O3S — CID 16633187

About N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 16633187) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 16633187
• Molecular Formula: C25H20FN3O3S
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.12
• IUPAC Name: N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(C)cc1
• InChI: InChI=1S/C25H20FN3O3S/c1-16-6-12-20(13-7-16)29-24(31)22(33-25(29)27)14-17-4-2-3-5-21(17)32-15-23(30)28-19-10-8-18(26)9-11-19/h2-14,27H,15H2,1H3,(H,28,30)/b22-14-,27-25-
• InChIKey: FRURPWONILSPGZ-BUNZEZOSSA-N
• XLogP: 5.21
• TPSA: 82.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 16633187) is N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is [H]/N=C1\S/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1c1ccc(C)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is FRURPWONILSPGZ-BUNZEZOSSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-16-6-12-20(13-7-16)29-24(31)22(33-25(29)27)14-17-4-2-3-5-21(17)32-15-23(30)28-19-10-8-18(26)9-11-19/h2-14,27H,15H2,1H3,(H,28,30)/b22-14-,27-25-.

What are the key properties of N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 461.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 16633187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).