N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide

C25H21ClFN3O3S — CID 41244460

About N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 41244460) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 41244460
• Molecular Formula: C25H21ClFN3O3S
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.10
• IUPAC Name: N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H21ClFN3O3S/c1-33-19-12-6-16(7-13-19)15-30-24(32)22(14-23(31)29-21-5-3-2-4-20(21)26)34-25(30)28-18-10-8-17(27)9-11-18/h2-13,22H,14-15H2,1H3,(H,29,31)/b28-25-/t22-/m0/s1
• InChIKey: NLEBDSHKXQXVLZ-XOFWUJAUSA-N
• XLogP: 5.65
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 41244460) is N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1.

What is the InChIKey of N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is NLEBDSHKXQXVLZ-XOFWUJAUSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-33-19-12-6-16(7-13-19)15-30-24(32)22(14-23(31)29-21-5-3-2-4-20(21)26)34-25(30)28-18-10-8-17(27)9-11-18/h2-13,22H,14-15H2,1H3,(H,29,31)/b28-25-/t22-/m0/s1.

What are the key properties of N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 497.98 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 41244460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).