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

C24H17BrN2O4S — CID 2858270

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

2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 2858270) has the molecular formula C24H17BrN2O4S and a molecular weight of 509.38 g/mol. Its IUPAC name is 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• PubChem CID: 2858270
• Molecular Formula: C24H17BrN2O4S
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.01
• IUPAC Name: 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(Br)cc1C=C1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C24H17BrN2O4S/c25-17-11-12-20(31-15-22(28)29)16(13-17)14-21-23(30)27(19-9-5-2-6-10-19)24(32-21)26-18-7-3-1-4-8-18/h1-14H,15H2,(H,28,29)/b21-14?,26-24-
• InChIKey: UPJWBCCGZYEWRF-YQECMLSGSA-N
• XLogP: 5.72
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	5.72
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 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 2858270) is 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C=C1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O.

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

The InChIKey is UPJWBCCGZYEWRF-YQECMLSGSA-N. The full InChI is InChI=1S/C24H17BrN2O4S/c25-17-11-12-20(31-15-22(28)29)16(13-17)14-21-23(30)27(19-9-5-2-6-10-19)24(32-21)26-18-7-3-1-4-8-18/h1-14H,15H2,(H,28,29)/b21-14?,26-24-.

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

2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 509.38 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2858270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).