4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C31H26N4O5S — CID 124535004

About 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 124535004) has the molecular formula C31H26N4O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 124535004
• Molecular Formula: C31H26N4O5S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.16
• IUPAC Name: 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C31H26N4O5S/c36-29-21-41-31(34(29)19-23-4-2-1-3-5-23)26-12-10-25(11-13-26)30(37)33-32-18-22-8-16-28(17-9-22)40-20-24-6-14-27(15-7-24)35(38)39/h1-18,31H,19-21H2,(H,33,37)/b32-18-/t31-/m1/s1
• InChIKey: XLPKYEJBXAIQBU-NSVDLNBOSA-N
• XLogP: 5.71
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 124535004) is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1.

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

The InChIKey is XLPKYEJBXAIQBU-NSVDLNBOSA-N. The full InChI is InChI=1S/C31H26N4O5S/c36-29-21-41-31(34(29)19-23-4-2-1-3-5-23)26-12-10-25(11-13-26)30(37)33-32-18-22-8-16-28(17-9-22)40-20-24-6-14-27(15-7-24)35(38)39/h1-18,31H,19-21H2,(H,33,37)/b32-18-/t31-/m1/s1.

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

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 566.64 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 124535004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).