3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide

C20H14ClF3N2O2S2 — CID 1345349

About 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide

3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 1345349) has the molecular formula C20H14ClF3N2O2S2 and a molecular weight of 470.93 g/mol. Its IUPAC name is 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 1345349
• Molecular Formula: C20H14ClF3N2O2S2
• Molecular Weight: 470.93 g/mol
• Exact Mass: 470.01
• IUPAC Name: 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H14ClF3N2O2S2/c21-14-7-3-1-5-12(14)11-16-18(28)26(19(29)30-16)10-9-17(27)25-15-8-4-2-6-13(15)20(22,23)24/h1-8,11H,9-10H2,(H,25,27)/b16-11+
• InChIKey: JCXDPXFDNFSEFJ-LFIBNONCSA-N
• XLogP: 5.59
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.93
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 1345349) is 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

The InChIKey is JCXDPXFDNFSEFJ-LFIBNONCSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S2/c21-14-7-3-1-5-12(14)11-16-18(28)26(19(29)30-16)10-9-17(27)25-15-8-4-2-6-13(15)20(22,23)24/h1-8,11H,9-10H2,(H,25,27)/b16-11+.

What are the key properties of 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide?

3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 470.93 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 1345349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).