4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C30H27ClN4O2S — CID 98058410

About 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 98058410) has the molecular formula C30H27ClN4O2S and a molecular weight of 543.09 g/mol. Its IUPAC name is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• PubChem CID: 98058410
• Molecular Formula: C30H27ClN4O2S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.15
• IUPAC Name: 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C30H27ClN4O2S/c1-20-16-25(21(2)35(20)27-14-12-26(31)13-15-27)17-32-33-29(37)23-8-10-24(11-9-23)30-34(28(36)19-38-30)18-22-6-4-3-5-7-22/h3-17,30H,18-19H2,1-2H3,(H,33,37)/b32-17-/t30-/m0/s1
• InChIKey: DFLQMWOUVRQPMS-LPZJPJBZSA-N
• XLogP: 6.29
• TPSA: 66.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	6.29
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-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?

The IUPAC name of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 98058410) is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)n1-c1ccc(Cl)cc1.

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

The InChIKey is DFLQMWOUVRQPMS-LPZJPJBZSA-N. The full InChI is InChI=1S/C30H27ClN4O2S/c1-20-16-25(21(2)35(20)27-14-12-26(31)13-15-27)17-32-33-29(37)23-8-10-24(11-9-23)30-34(28(36)19-38-30)18-22-6-4-3-5-7-22/h3-17,30H,18-19H2,1-2H3,(H,33,37)/b32-17-/t30-/m0/s1.

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

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 543.09 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 98058410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).