(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C20H16F3NO3S2 — CID 126086776

About (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126086776) has the molecular formula C20H16F3NO3S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126086776
• Molecular Formula: C20H16F3NO3S2
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.05
• IUPAC Name: (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1C[C@H]1CCCO1
• InChI: InChI=1S/C20H16F3NO3S2/c21-20(22,23)13-4-1-3-12(9-13)16-7-6-14(27-16)10-17-18(25)24(19(28)29-17)11-15-5-2-8-26-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2/b17-10-/t15-/m1/s1
• InChIKey: DEPNSSZNLANKDC-DISPHTKASA-N
• XLogP: 5.35
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 126086776) is (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1C[C@H]1CCCO1.

What is the InChIKey of (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is DEPNSSZNLANKDC-DISPHTKASA-N. The full InChI is InChI=1S/C20H16F3NO3S2/c21-20(22,23)13-4-1-3-12(9-13)16-7-6-14(27-16)10-17-18(25)24(19(28)29-17)11-15-5-2-8-26-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2/b17-10-/t15-/m1/s1.

What are the key properties of (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 439.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).