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

C25H19ClFN3O3S — CID 135410805

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

2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 135410805) has the molecular formula C25H19ClFN3O3S and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 135410805
• Molecular Formula: C25H19ClFN3O3S
• Molecular Weight: 495.96 g/mol
• Exact Mass: 495.08
• IUPAC Name: 2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)S2)cc1
• InChI: InChI=1S/C25H19ClFN3O3S/c1-15-6-9-17(10-7-15)28-25-30-24(32)22(34-25)13-16-8-11-21(18(26)12-16)33-14-23(31)29-20-5-3-2-4-19(20)27/h2-13H,14H2,1H3,(H,29,31)(H,28,30,32)
• InChIKey: NKZYFIPFZKBNSV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.96
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 135410805) is 2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4F)c(Cl)c3)S2)cc1.

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

The InChIKey is NKZYFIPFZKBNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3S/c1-15-6-9-17(10-7-15)28-25-30-24(32)22(34-25)13-16-8-11-21(18(26)12-16)33-14-23(31)29-20-5-3-2-4-19(20)27/h2-13H,14H2,1H3,(H,29,31)(H,28,30,32).

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

2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 495.96 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 135410805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).