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

C25H20ClN3O3S — CID 135518432

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

2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 135518432) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 135518432
• Molecular Formula: C25H20ClN3O3S
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.09
• IUPAC Name: 2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(Cl)cc2C=C2S/C(=N\c3ccccc3)NC2=O)c1
• InChI: InChI=1S/C25H20ClN3O3S/c1-16-6-5-9-20(12-16)27-23(30)15-32-21-11-10-18(26)13-17(21)14-22-24(31)29-25(33-22)28-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,27,30)(H,28,29,31)
• InChIKey: SKDCYQNDPZOQQT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.79 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	477.97
LogP ≤ 5	5.56
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-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 135518432) is 2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2C=C2S/C(=N\c3ccccc3)NC2=O)c1.

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

The InChIKey is SKDCYQNDPZOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c1-16-6-5-9-20(12-16)27-23(30)15-32-21-11-10-18(26)13-17(21)14-22-24(31)29-25(33-22)28-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,27,30)(H,28,29,31).

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

2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 477.97 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 135518432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).