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

C23H23BrN2O5S — CID 4204115

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

methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 4204115) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 4204115
• Molecular Formula: C23H23BrN2O5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.05
• IUPAC Name: methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COCCCN1C(=O)C(=Cc2cc(Br)ccc2OCC(=O)OC)S/C1=N\c1ccccc1
• InChI: InChI=1S/C23H23BrN2O5S/c1-29-12-6-11-26-22(28)20(32-23(26)25-18-7-4-3-5-8-18)14-16-13-17(24)9-10-19(16)31-15-21(27)30-2/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3/b20-14?,25-23-
• InChIKey: WWVSYHFWZRURDS-BXXGMMJLSA-N
• XLogP: 4.64
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 4204115) is methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COCCCN1C(=O)C(=Cc2cc(Br)ccc2OCC(=O)OC)S/C1=N\c1ccccc1.

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

The InChIKey is WWVSYHFWZRURDS-BXXGMMJLSA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-29-12-6-11-26-22(28)20(32-23(26)25-18-7-4-3-5-8-18)14-16-13-17(24)9-10-19(16)31-15-21(27)30-2/h3-5,7-10,13-14H,6,11-12,15H2,1-2H3/b20-14?,25-23-.

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

methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 519.42 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-bromo-2-[[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4204115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).