2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C20H11Cl3N2O2S — CID 135487116

About 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135487116) has the molecular formula C20H11Cl3N2O2S and a molecular weight of 449.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135487116
• Molecular Formula: C20H11Cl3N2O2S
• Molecular Weight: 449.75 g/mol
• Exact Mass: 447.96
• IUPAC Name: 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)cc2)SC1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C20H11Cl3N2O2S/c21-11-1-4-13(5-2-11)24-20-25-19(26)18(28-20)10-14-6-8-17(27-14)15-9-12(22)3-7-16(15)23/h1-10H,(H,24,25,26)
• InChIKey: NPPHGVAOLFKTCE-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135487116) is 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)cc2)SC1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1.

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

The InChIKey is NPPHGVAOLFKTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3N2O2S/c21-11-1-4-13(5-2-11)24-20-25-19(26)18(28-20)10-14-6-8-17(27-14)15-9-12(22)3-7-16(15)23/h1-10H,(H,24,25,26).

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

2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 449.75 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).