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

C28H25BrN2O5S — CID 4764806

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

3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4764806) has the molecular formula C28H25BrN2O5S and a molecular weight of 581.49 g/mol. Its IUPAC name is 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4764806
• Molecular Formula: C28H25BrN2O5S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.07
• IUPAC Name: 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCOc1cc(C=C2S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H25BrN2O5S/c1-4-35-23-13-19(12-22(29)25(23)36-16-18-10-8-17(2)9-11-18)14-24-26(32)31(3)28(37-24)30-21-7-5-6-20(15-21)27(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/b24-14?,30-28+
• InChIKey: BZGJZTSARCVLPD-YOAWSUBRSA-N
• XLogP: 6.67
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	6.67
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4764806) is 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCOc1cc(C=C2S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OCc1ccc(C)cc1.

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

The InChIKey is BZGJZTSARCVLPD-YOAWSUBRSA-N. The full InChI is InChI=1S/C28H25BrN2O5S/c1-4-35-23-13-19(12-22(29)25(23)36-16-18-10-8-17(2)9-11-18)14-24-26(32)31(3)28(37-24)30-21-7-5-6-20(15-21)27(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/b24-14?,30-28+.

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

3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 581.49 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4764806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).