N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide

C24H15BrClN3O5S — CID 137130664

About N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide

N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide (PubChem CID 137130664) has the molecular formula C24H15BrClN3O5S and a molecular weight of 572.82 g/mol. Its IUPAC name is N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
• PubChem CID: 137130664
• Molecular Formula: C24H15BrClN3O5S
• Molecular Weight: 572.82 g/mol
• Exact Mass: 570.96
• IUPAC Name: N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
• SMILES: O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H15BrClN3O5S/c25-17-5-10-20(34-13-14-1-8-19(9-2-14)29(32)33)16(11-17)12-21-23(31)28-24(35-21)27-22(30)15-3-6-18(26)7-4-15/h1-12H,13H2,(H,27,28,30,31)/b21-12-
• InChIKey: IJCLSZQDQIXSKV-MTJSOVHGSA-N
• XLogP: 5.99
• TPSA: 110.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?

The IUPAC name of N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide (CID 137130664) is N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide.

What is the SMILES notation for N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?

The canonical SMILES for N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide is O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?

The InChIKey is IJCLSZQDQIXSKV-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H15BrClN3O5S/c25-17-5-10-20(34-13-14-1-8-19(9-2-14)29(32)33)16(11-17)12-21-23(31)28-24(35-21)27-22(30)15-3-6-18(26)7-4-15/h1-12H,13H2,(H,27,28,30,31)/b21-12-.

What are the key properties of N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide?

N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide has a molecular weight of 572.82 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide is sourced from PubChem (CID 137130664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).