3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C26H20BrN3O7S — CID 21227804

About 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21227804) has the molecular formula C26H20BrN3O7S and a molecular weight of 598.43 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21227804
• Molecular Formula: C26H20BrN3O7S
• Molecular Weight: 598.43 g/mol
• Exact Mass: 597.02
• IUPAC Name: 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20BrN3O7S/c1-29-24(31)22(38-26(29)28-18-7-4-6-17(13-18)25(32)33)12-16-10-20(27)23(21(11-16)36-2)37-14-15-5-3-8-19(9-15)30(34)35/h3-13H,14H2,1-2H3,(H,32,33)/b22-12-,28-26+
• InChIKey: UNUPZYGQSOEPTI-ABEMJDBOSA-N
• XLogP: 5.88
• TPSA: 131.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.43
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21227804) is 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is UNUPZYGQSOEPTI-ABEMJDBOSA-N. The full InChI is InChI=1S/C26H20BrN3O7S/c1-29-24(31)22(38-26(29)28-18-7-4-6-17(13-18)25(32)33)12-16-10-20(27)23(21(11-16)36-2)37-14-15-5-3-8-19(9-15)30(34)35/h3-13H,14H2,1-2H3,(H,32,33)/b22-12-,28-26+.

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

3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 598.43 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21227804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).