6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C22H18F4N2O3S2 — CID 11294956

About 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 11294956) has the molecular formula C22H18F4N2O3S2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 11294956
• Molecular Formula: C22H18F4N2O3S2
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.07
• IUPAC Name: 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2cncc(-c3cc(C(F)(F)F)ccc3F)c2)SC1=S
• InChI: InChI=1S/C22H18F4N2O3S2/c23-17-6-5-15(22(24,25)26)10-16(17)14-8-13(11-27-12-14)9-18-20(31)28(21(32)33-18)7-3-1-2-4-19(29)30/h5-6,8-12H,1-4,7H2,(H,29,30)/b18-9-
• InChIKey: MIFWOCHIELAUNJ-NVMNQCDNSA-N
• XLogP: 5.75
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 11294956) is 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2cncc(-c3cc(C(F)(F)F)ccc3F)c2)SC1=S.

What is the InChIKey of 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is MIFWOCHIELAUNJ-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H18F4N2O3S2/c23-17-6-5-15(22(24,25)26)10-16(17)14-8-13(11-27-12-14)9-18-20(31)28(21(32)33-18)7-3-1-2-4-19(29)30/h5-6,8-12H,1-4,7H2,(H,29,30)/b18-9-.

What are the key properties of 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 498.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 11294956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).