methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C23H23BrN2O6S — CID 6531113

About methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 6531113) has the molecular formula C23H23BrN2O6S and a molecular weight of 535.42 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 6531113
• Molecular Formula: C23H23BrN2O6S
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.05
• IUPAC Name: methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N/c1ccccc1
• InChI: InChI=1S/C23H23BrN2O6S/c1-29-10-9-26-22(28)20(33-23(26)25-16-7-5-4-6-8-16)12-15-11-18(30-2)19(13-17(15)24)32-14-21(27)31-3/h4-8,11-13H,9-10,14H2,1-3H3/b20-12-,25-23+
• InChIKey: CZMQSEAZJQWFGJ-ROIOHNFESA-N
• XLogP: 4.26
• TPSA: 86.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 6531113) is methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COCCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N/c1ccccc1.

What is the InChIKey of methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is CZMQSEAZJQWFGJ-ROIOHNFESA-N. The full InChI is InChI=1S/C23H23BrN2O6S/c1-29-10-9-26-22(28)20(33-23(26)25-16-7-5-4-6-8-16)12-15-11-18(30-2)19(13-17(15)24)32-14-21(27)31-3/h4-8,11-13H,9-10,14H2,1-3H3/b20-12-,25-23+.

What are the key properties of methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 535.42 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 6531113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).