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

C21H11BrF3NO2S2 — CID 6264822

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 6264822) has the molecular formula C21H11BrF3NO2S2 and a molecular weight of 510.36 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 6264822
• Molecular Formula: C21H11BrF3NO2S2
• Molecular Weight: 510.36 g/mol
• Exact Mass: 508.94
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H11BrF3NO2S2/c22-14-6-4-12(5-7-14)17-9-8-16(28-17)11-18-19(27)26(20(29)30-18)15-3-1-2-13(10-15)21(23,24)25/h1-11H/b18-11+
• InChIKey: FQQVNUKXNZVYBH-WOJGMQOQSA-N
• XLogP: 7.13
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.36
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
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 (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 6264822) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is FQQVNUKXNZVYBH-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H11BrF3NO2S2/c22-14-6-4-12(5-7-14)17-9-8-16(28-17)11-18-19(27)26(20(29)30-18)15-3-1-2-13(10-15)21(23,24)25/h1-11H/b18-11+.

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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 510.36 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6264822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).