2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

C22H22FN3O2S — CID 8825808

About 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 8825808) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 8825808
• Molecular Formula: C22H22FN3O2S
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(F)c3)N(C3CC3)C2=O)cc1
• InChI: InChI=1S/C22H22FN3O2S/c1-13-3-6-15(7-4-13)24-20(27)12-19-21(28)26(17-9-10-17)22(29-19)25-16-8-5-14(2)18(23)11-16/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,24,27)/b25-22-/t19-/m1/s1
• InChIKey: VMGKWJZZOZFBBS-IPQBESIJSA-N
• XLogP: 4.57
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 8825808) is 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(F)c3)N(C3CC3)C2=O)cc1.

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

The InChIKey is VMGKWJZZOZFBBS-IPQBESIJSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13-3-6-15(7-4-13)24-20(27)12-19-21(28)26(17-9-10-17)22(29-19)25-16-8-5-14(2)18(23)11-16/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,24,27)/b25-22-/t19-/m1/s1.

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

2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 411.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 8825808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).