4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide

C28H29N3O3S — CID 3813867

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide (PubChem CID 3813867) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
• PubChem CID: 3813867
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
• SMILES: CC(C)COc1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C28H29N3O3S/c1-20(2)18-34-25-14-8-21(9-15-25)16-29-30-27(33)23-10-12-24(13-11-23)28-31(26(32)19-35-28)17-22-6-4-3-5-7-22/h3-16,20,28H,17-19H2,1-2H3,(H,30,33)
• InChIKey: ANXGDUMSYFYVHL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide (CID 3813867) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide is CC(C)COc1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1.

What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide?

The InChIKey is ANXGDUMSYFYVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-20(2)18-34-25-14-8-21(9-15-25)16-29-30-27(33)23-10-12-24(13-11-23)28-31(26(32)19-35-28)17-22-6-4-3-5-7-22/h3-16,20,28H,17-19H2,1-2H3,(H,30,33).

What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide?

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide has a molecular weight of 487.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3813867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).