4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C30H21BrN2O4S — CID 126097144

About 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126097144) has the molecular formula C30H21BrN2O4S and a molecular weight of 585.48 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126097144
• Molecular Formula: C30H21BrN2O4S
• Molecular Weight: 585.48 g/mol
• Exact Mass: 584.04
• IUPAC Name: 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2Br)cc1
• InChI: InChI=1S/C30H21BrN2O4S/c31-25-17-21(13-16-26(25)37-19-20-11-14-22(15-12-20)29(35)36)18-27-28(34)33(24-9-5-2-6-10-24)30(38-27)32-23-7-3-1-4-8-23/h1-18H,19H2,(H,35,36)/b27-18+,32-30-
• InChIKey: QEJJTNWDWOAMIC-BDBFOOTBSA-N
• XLogP: 7.53
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126097144) is 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc2Br)cc1.

What is the InChIKey of 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The InChIKey is QEJJTNWDWOAMIC-BDBFOOTBSA-N. The full InChI is InChI=1S/C30H21BrN2O4S/c31-25-17-21(13-16-26(25)37-19-20-11-14-22(15-12-20)29(35)36)18-27-28(34)33(24-9-5-2-6-10-24)30(38-27)32-23-7-3-1-4-8-23/h1-18H,19H2,(H,35,36)/b27-18+,32-30-.

What are the key properties of 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 585.48 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126097144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).