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

C25H28ClN3O3S — CID 126220124

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

2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126220124) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126220124
• Molecular Formula: C25H28ClN3O3S
• Molecular Weight: 486.04 g/mol
• Exact Mass: 485.15
• IUPAC Name: 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C25H28ClN3O3S/c1-15(2)27-25-29(16(3)4)24(31)22(33-25)13-18-8-11-21(20(26)12-18)32-14-23(30)28-19-9-6-17(5)7-10-19/h6-13,15-16H,14H2,1-5H3,(H,28,30)/b22-13+,27-25-
• InChIKey: VQTOAXFLBAEXIL-LKDLRLLFSA-N
• XLogP: 5.76
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.04
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126220124) is 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)cc2Cl)cc1.

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

The InChIKey is VQTOAXFLBAEXIL-LKDLRLLFSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c1-15(2)27-25-29(16(3)4)24(31)22(33-25)13-18-8-11-21(20(26)12-18)32-14-23(30)28-19-9-6-17(5)7-10-19/h6-13,15-16H,14H2,1-5H3,(H,28,30)/b22-13+,27-25-.

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

2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 486.04 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126220124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).