N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

C22H16ClN3O3S — CID 135483006

About N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (PubChem CID 135483006) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
• PubChem CID: 135483006
• Molecular Formula: C22H16ClN3O3S
• Molecular Weight: 437.91 g/mol
• Exact Mass: 437.06
• IUPAC Name: N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(/N=C2\NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)S2)cc1
• InChI: InChI=1S/C22H16ClN3O3S/c1-13(27)24-16-5-7-17(8-6-16)25-22-26-21(28)20(30-22)12-18-9-10-19(29-18)14-3-2-4-15(23)11-14/h2-12H,1H3,(H,24,27)(H,25,26,28)
• InChIKey: KLZRSWNMCAQLGX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.91
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
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 N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (CID 135483006) is N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is CC(=O)Nc1ccc(/N=C2\NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)S2)cc1.

What is the InChIKey of N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

The InChIKey is KLZRSWNMCAQLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-13(27)24-16-5-7-17(8-6-16)25-22-26-21(28)20(30-22)12-18-9-10-19(29-18)14-3-2-4-15(23)11-14/h2-12H,1H3,(H,24,27)(H,25,26,28).

What are the key properties of N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?

N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide has a molecular weight of 437.91 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 135483006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).