ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H21BrN2O6S — CID 137051198

About ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 137051198) has the molecular formula C22H21BrN2O6S and a molecular weight of 521.39 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 137051198
• Molecular Formula: C22H21BrN2O6S
• Molecular Weight: 521.39 g/mol
• Exact Mass: 520.03
• IUPAC Name: ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OC
• InChI: InChI=1S/C22H21BrN2O6S/c1-4-30-19(26)12-31-20-16(23)9-13(10-17(20)29-3)11-18-21(27)25-22(32-18)24-14-5-7-15(28-2)8-6-14/h5-11H,4,12H2,1-3H3,(H,24,25,27)/b18-11+
• InChIKey: YXJJFTXKRKSUOG-WOJGMQOQSA-N
• XLogP: 4.30
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.39
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
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 ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 137051198) is ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OC.

What is the InChIKey of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is YXJJFTXKRKSUOG-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21BrN2O6S/c1-4-30-19(26)12-31-20-16(23)9-13(10-17(20)29-3)11-18-21(27)25-22(32-18)24-14-5-7-15(28-2)8-6-14/h5-11H,4,12H2,1-3H3,(H,24,25,27)/b18-11+.

What are the key properties of ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 521.39 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 137051198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).