2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C21H21F2N3O3S — CID 6598231

About 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 6598231) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 6598231
• Molecular Formula: C21H21F2N3O3S
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.13
• IUPAC Name: 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• SMILES: COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)cc1F
• InChI: InChI=1S/C21H21F2N3O3S/c1-13(12-29-2)26-20(28)18(11-19(27)24-15-6-4-3-5-7-15)30-21(26)25-17-9-8-14(22)10-16(17)23/h3-10,13,18H,11-12H2,1-2H3,(H,24,27)/b25-21-/t13-,18-/m0/s1
• InChIKey: JJTRYQUNKNZJGR-ZOIPFDPJSA-N
• XLogP: 3.96
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	3.96
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 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 6598231) is 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)cc1F.

What is the InChIKey of 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The InChIKey is JJTRYQUNKNZJGR-ZOIPFDPJSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-13(12-29-2)26-20(28)18(11-19(27)24-15-6-4-3-5-7-15)30-21(26)25-17-9-8-14(22)10-16(17)23/h3-10,13,18H,11-12H2,1-2H3,(H,24,27)/b25-21-/t13-,18-/m0/s1.

What are the key properties of 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 433.48 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-(2,4-difluorophenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 6598231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).