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

C20H12ClN3O4S — CID 135487223

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

2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135487223) has the molecular formula C20H12ClN3O4S and a molecular weight of 425.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135487223
• Molecular Formula: C20H12ClN3O4S
• Molecular Weight: 425.85 g/mol
• Exact Mass: 425.02
• IUPAC Name: 2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Cl)cc2)SC1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C20H12ClN3O4S/c21-13-4-6-14(7-5-13)22-20-23-19(25)18(29-20)11-16-8-9-17(28-16)12-2-1-3-15(10-12)24(26)27/h1-11H,(H,22,23,25)
• InChIKey: KCQACIADWXEOEM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.85
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135487223) is 2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)cc2)SC1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is KCQACIADWXEOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O4S/c21-13-4-6-14(7-5-13)22-20-23-19(25)18(29-20)11-16-8-9-17(28-16)12-2-1-3-15(10-12)24(26)27/h1-11H,(H,22,23,25).

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

2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 425.85 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).