[4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate

C24H16BrClN2O4S — CID 137069764

About [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 137069764) has the molecular formula C24H16BrClN2O4S and a molecular weight of 543.83 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 137069764
• Molecular Formula: C24H16BrClN2O4S
• Molecular Weight: 543.83 g/mol
• Exact Mass: 541.97
• IUPAC Name: [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1
• InChI: InChI=1S/C24H16BrClN2O4S/c1-31-19-9-2-14(3-10-19)23(30)32-20-11-4-16(25)12-15(20)13-21-22(29)28-24(33-21)27-18-7-5-17(26)6-8-18/h2-13H,1H3,(H,27,28,29)/b21-13-
• InChIKey: UIBCCAPTSFQXTK-BKUYFWCQSA-N
• XLogP: 6.22
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.83
LogP ≤ 5	6.22
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate (CID 137069764) is [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1.

What is the InChIKey of [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is UIBCCAPTSFQXTK-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16BrClN2O4S/c1-31-19-9-2-14(3-10-19)23(30)32-20-11-4-16(25)12-15(20)13-21-22(29)28-24(33-21)27-18-7-5-17(26)6-8-18/h2-13H,1H3,(H,27,28,29)/b21-13-.

What are the key properties of [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

[4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 543.83 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 137069764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).