5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C20H13ClN2O2S2 — CID 135437461

About 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135437461) has the molecular formula C20H13ClN2O2S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 135437461
• Molecular Formula: C20H13ClN2O2S2
• Molecular Weight: 412.92 g/mol
• Exact Mass: 412.01
• IUPAC Name: 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccccc2)SC1=Cc1ccc(Sc2ccc(Cl)cc2)o1
• InChI: InChI=1S/C20H13ClN2O2S2/c21-13-6-9-16(10-7-13)26-18-11-8-15(25-18)12-17-19(24)23-20(27-17)22-14-4-2-1-3-5-14/h1-12H,(H,22,23,24)
• InChIKey: VFCFGAJVMSPPKU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.92
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135437461) is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2)SC1=Cc1ccc(Sc2ccc(Cl)cc2)o1.

What is the InChIKey of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is VFCFGAJVMSPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2S2/c21-13-6-9-16(10-7-13)26-18-11-8-15(25-18)12-17-19(24)23-20(27-17)22-14-4-2-1-3-5-14/h1-12H,(H,22,23,24).

What are the key properties of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 412.92 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135437461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).