4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide

C28H23ClN4O3S — CID 98103014

About 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide (PubChem CID 98103014) has the molecular formula C28H23ClN4O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
• PubChem CID: 98103014
• Molecular Formula: C28H23ClN4O3S
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.12
• IUPAC Name: 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
• SMILES: COc1ccc2cc(/C=N\NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)c(Cl)nc2c1
• InChI: InChI=1S/C28H23ClN4O3S/c1-36-23-12-11-21-13-22(26(29)31-24(21)14-23)15-30-32-27(35)19-7-9-20(10-8-19)28-33(25(34)17-37-28)16-18-5-3-2-4-6-18/h2-15,28H,16-17H2,1H3,(H,32,35)/b30-15-/t28-/m1/s1
• InChIKey: WKWKWFDXLFCZRZ-KIXWIBQISA-N
• XLogP: 5.43
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?

The IUPAC name of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide (CID 98103014) is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?

The canonical SMILES for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide is COc1ccc2cc(/C=N\NC(=O)c3ccc([C@H]4SCC(=O)N4Cc4ccccc4)cc3)c(Cl)nc2c1.

What is the InChIKey of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?

The InChIKey is WKWKWFDXLFCZRZ-KIXWIBQISA-N. The full InChI is InChI=1S/C28H23ClN4O3S/c1-36-23-12-11-21-13-22(26(29)31-24(21)14-23)15-30-32-27(35)19-7-9-20(10-8-19)28-33(25(34)17-37-28)16-18-5-3-2-4-6-18/h2-15,28H,16-17H2,1H3,(H,32,35)/b30-15-/t28-/m1/s1.

What are the key properties of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide?

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide has a molecular weight of 531.04 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 98103014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).