2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide

C26H26ClF2N3O2S — CID 2441812

About 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide

2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 2441812) has the molecular formula C26H26ClF2N3O2S and a molecular weight of 518.03 g/mol. Its IUPAC name is 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 2441812
• Molecular Formula: C26H26ClF2N3O2S
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide
• SMILES: Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2CCC2=CCCCC2)cc1Cl
• InChI: InChI=1S/C26H26ClF2N3O2S/c1-16-7-9-19(14-20(16)27)30-26-32(12-11-17-5-3-2-4-6-17)25(34)23(35-26)15-24(33)31-22-10-8-18(28)13-21(22)29/h5,7-10,13-14,23H,2-4,6,11-12,15H2,1H3,(H,31,33)/b30-26-/t23-/m1/s1
• InChIKey: RXKZHYZOBCTGDS-PCKLGSBKSA-N
• XLogP: 6.78
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide (CID 2441812) is 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide.

What is the SMILES notation for 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?

The canonical SMILES for 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide is Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2CCC2=CCCCC2)cc1Cl.

What is the InChIKey of 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?

The InChIKey is RXKZHYZOBCTGDS-PCKLGSBKSA-N. The full InChI is InChI=1S/C26H26ClF2N3O2S/c1-16-7-9-19(14-20(16)27)30-26-32(12-11-17-5-3-2-4-6-17)25(34)23(35-26)15-24(33)31-22-10-8-18(28)13-21(22)29/h5,7-10,13-14,23H,2-4,6,11-12,15H2,1H3,(H,31,33)/b30-26-/t23-/m1/s1.

What are the key properties of 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?

2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 518.03 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-(3-chloro-4-methylphenyl)imino-3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 2441812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).