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

C21H18F3NO4S2 — CID 11328864

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

6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 11328864) has the molecular formula C21H18F3NO4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 11328864
• Molecular Formula: C21H18F3NO4S2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.06
• IUPAC Name: 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)o2)SC1=S
• InChI: InChI=1S/C21H18F3NO4S2/c22-21(23,24)14-7-5-13(6-8-14)16-10-9-15(29-16)12-17-19(28)25(20(30)31-17)11-3-1-2-4-18(26)27/h5-10,12H,1-4,11H2,(H,26,27)/b17-12-
• InChIKey: HDVVGWQLCMASJY-ATVHPVEESA-N
• XLogP: 5.81
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	5.81
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)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid (CID 11328864) is 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)o2)SC1=S.

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

The InChIKey is HDVVGWQLCMASJY-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c22-21(23,24)14-7-5-13(6-8-14)16-10-9-15(29-16)12-17-19(28)25(20(30)31-17)11-3-1-2-4-18(26)27/h5-10,12H,1-4,11H2,(H,26,27)/b17-12-.

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

6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 469.51 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 11328864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).