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

C19H14ClF4N3O2S — CID 28748456

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

2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 28748456) has the molecular formula C19H14ClF4N3O2S and a molecular weight of 459.85 g/mol. Its IUPAC name is 2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 28748456
• Molecular Formula: C19H14ClF4N3O2S
• Molecular Weight: 459.85 g/mol
• Exact Mass: 459.04
• IUPAC Name: 2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H14ClF4N3O2S/c1-27-17(29)15(9-16(28)25-11-4-2-10(21)3-5-11)30-18(27)26-12-6-7-14(20)13(8-12)19(22,23)24/h2-8,15H,9H2,1H3,(H,25,28)/b26-18-/t15-/m0/s1
• InChIKey: SRCAYQXYXISSBJ-PUBOWXGGSA-N
• XLogP: 5.09
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.85
LogP ≤ 5	5.09
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-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (CID 28748456) is 2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is SRCAYQXYXISSBJ-PUBOWXGGSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2S/c1-27-17(29)15(9-16(28)25-11-4-2-10(21)3-5-11)30-18(27)26-12-6-7-14(20)13(8-12)19(22,23)24/h2-8,15H,9H2,1H3,(H,25,28)/b26-18-/t15-/m0/s1.

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

2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 459.85 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 28748456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).