2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide

C26H30F2N4O3S2 — CID 3642883

About 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide

2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 3642883) has the molecular formula C26H30F2N4O3S2 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 3642883
• Molecular Formula: C26H30F2N4O3S2
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.17
• IUPAC Name: 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(SC(F)F)cc3)N(CCN3CCOCC3)C2=O)c(C)c1
• InChI: InChI=1S/C26H30F2N4O3S2/c1-17-3-8-21(18(2)15-17)30-23(33)16-22-24(34)32(10-9-31-11-13-35-14-12-31)26(37-22)29-19-4-6-20(7-5-19)36-25(27)28/h3-8,15,22,25H,9-14,16H2,1-2H3,(H,30,33)/b29-26-
• InChIKey: SRBIPWBFZARBKF-WCTVFOPTSA-N
• XLogP: 4.91
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide (CID 3642883) is 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(SC(F)F)cc3)N(CCN3CCOCC3)C2=O)c(C)c1.

What is the InChIKey of 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide?

The InChIKey is SRBIPWBFZARBKF-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H30F2N4O3S2/c1-17-3-8-21(18(2)15-17)30-23(33)16-22-24(34)32(10-9-31-11-13-35-14-12-31)26(37-22)29-19-4-6-20(7-5-19)36-25(27)28/h3-8,15,22,25H,9-14,16H2,1-2H3,(H,30,33)/b29-26-.

What are the key properties of 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide?

2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 548.68 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(difluoromethylsulfanyl)phenyl]imino-3-(2-morpholin-4-ylethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 3642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).