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

C22H13ClF3NO2S3 — CID 46257312

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

(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 46257312) has the molecular formula C22H13ClF3NO2S3 and a molecular weight of 512.00 g/mol. Its IUPAC name is (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 46257312
• Molecular Formula: C22H13ClF3NO2S3
• Molecular Weight: 512.00 g/mol
• Exact Mass: 510.97
• IUPAC Name: (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(SCc3ccc(Cl)cc3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H13ClF3NO2S3/c23-15-6-4-13(5-7-15)12-31-19-9-8-17(29-19)11-18-20(28)27(21(30)32-18)16-3-1-2-14(10-16)22(24,25)26/h1-11H,12H2/b18-11-
• InChIKey: HJPJRSAOORKQOG-WQRHYEAKSA-N
• XLogP: 7.65
• TPSA: 33.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.00
LogP ≤ 5	7.65
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)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 46257312) is (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(SCc3ccc(Cl)cc3)o2)SC(=S)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is HJPJRSAOORKQOG-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H13ClF3NO2S3/c23-15-6-4-13(5-7-15)12-31-19-9-8-17(29-19)11-18-20(28)27(21(30)32-18)16-3-1-2-14(10-16)22(24,25)26/h1-11H,12H2/b18-11-.

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

(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 512.00 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 46257312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).