4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide

C30H28N4O2S — CID 40591599

About 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide (PubChem CID 40591599) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
• PubChem CID: 40591599
• Molecular Formula: C30H28N4O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.19
• IUPAC Name: 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C30H28N4O2S/c1-21-17-26(22(2)34(21)27-11-7-4-8-12-27)18-31-32-29(36)24-13-15-25(16-14-24)30-33(28(35)20-37-30)19-23-9-5-3-6-10-23/h3-18,30H,19-20H2,1-2H3,(H,32,36)/b31-18-/t30-/m1/s1
• InChIKey: CEUJZCSUDRULNX-WPJWDDELSA-N
• XLogP: 5.63
• TPSA: 66.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide?

The IUPAC name of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide (CID 40591599) is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide?

The canonical SMILES for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)n1-c1ccccc1.

What is the InChIKey of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide?

The InChIKey is CEUJZCSUDRULNX-WPJWDDELSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-21-17-26(22(2)34(21)27-11-7-4-8-12-27)18-31-32-29(36)24-13-15-25(16-14-24)30-33(28(35)20-37-30)19-23-9-5-3-6-10-23/h3-18,30H,19-20H2,1-2H3,(H,32,36)/b31-18-/t30-/m1/s1.

What are the key properties of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide?

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide has a molecular weight of 508.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 40591599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).