(5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C21H22ClN3O2S — CID 9486542

About (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9486542) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 9486542
• Molecular Formula: C21H22ClN3O2S
• Molecular Weight: 415.95 g/mol
• Exact Mass: 415.11
• IUPAC Name: (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)S/C1=N/c1cccc(Cl)c1
• InChI: InChI=1S/C21H22ClN3O2S/c1-2-25-20(26)18(28-21(25)23-16-8-6-7-15(22)13-16)14-17-9-10-19(27-17)24-11-4-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3/b18-14+,23-21+
• InChIKey: XLDGHJQIJTZLQV-NNCYSHEUSA-N
• XLogP: 5.55
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 9486542) is (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)S/C1=N/c1cccc(Cl)c1.

What is the InChIKey of (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is XLDGHJQIJTZLQV-NNCYSHEUSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-2-25-20(26)18(28-21(25)23-16-8-6-7-15(22)13-16)14-17-9-10-19(27-17)24-11-4-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3/b18-14+,23-21+.

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

(5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 415.95 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).