3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one

C22H14F3NO2S2 — CID 3444102

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

3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one (PubChem CID 3444102) has the molecular formula C22H14F3NO2S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one
• PubChem CID: 3444102
• Molecular Formula: C22H14F3NO2S2
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.04
• IUPAC Name: 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one
• SMILES: Cc1ccc(N2C(=O)SC(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=S)cc1
• InChI: InChI=1S/C22H14F3NO2S2/c1-13-5-7-16(8-6-13)26-20(29)19(30-21(26)27)12-17-9-10-18(28-17)14-3-2-4-15(11-14)22(23,24)25/h2-12H,1H3
• InChIKey: SLNJOMAINLAIEL-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one?

The IUPAC name of 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one (CID 3444102) is 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one.

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

The canonical SMILES for 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one is Cc1ccc(N2C(=O)SC(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)C2=S)cc1.

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

The InChIKey is SLNJOMAINLAIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO2S2/c1-13-5-7-16(8-6-13)26-20(29)19(30-21(26)27)12-17-9-10-18(28-17)14-3-2-4-15(11-14)22(23,24)25/h2-12H,1H3.

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

3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one has a molecular weight of 445.49 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 3444102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).