[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

C25H19BrN2O5S — CID 137069550

About [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (PubChem CID 137069550) has the molecular formula C25H19BrN2O5S and a molecular weight of 539.41 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
• PubChem CID: 137069550
• Molecular Formula: C25H19BrN2O5S
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.02
• IUPAC Name: [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OC(=O)c4ccccc4)c(OC)c3)S2)cc1
• InChI: InChI=1S/C25H19BrN2O5S/c1-31-18-10-8-17(9-11-18)27-25-28-23(29)21(34-25)14-15-12-19(26)22(20(13-15)32-2)33-24(30)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,27,28,29)/b21-14-
• InChIKey: LKMFBLBWIUUEFU-STZFKDTASA-N
• XLogP: 5.58
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (CID 137069550) is [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.

What is the SMILES notation for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?

The canonical SMILES for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OC(=O)c4ccccc4)c(OC)c3)S2)cc1.

What is the InChIKey of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?

The InChIKey is LKMFBLBWIUUEFU-STZFKDTASA-N. The full InChI is InChI=1S/C25H19BrN2O5S/c1-31-18-10-8-17(9-11-18)27-25-28-23(29)21(34-25)14-15-12-19(26)22(20(13-15)32-2)33-24(30)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,27,28,29)/b21-14-.

What are the key properties of [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?

[2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate has a molecular weight of 539.41 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 137069550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).