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

C21H17BrCl2N2O4S — CID 137129089

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

ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 137129089) has the molecular formula C21H17BrCl2N2O4S and a molecular weight of 544.25 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 137129089
• Molecular Formula: C21H17BrCl2N2O4S
• Molecular Weight: 544.25 g/mol
• Exact Mass: 541.95
• IUPAC Name: ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1Br
• InChI: InChI=1S/C21H17BrCl2N2O4S/c1-3-29-18(27)10-30-19-13(22)7-12(8-15(19)24)9-17-20(28)26-21(31-17)25-16-6-4-5-14(23)11(16)2/h4-9H,3,10H2,1-2H3,(H,25,26,28)/b17-9+
• InChIKey: JFIFCGSOLFYWMB-RQZCQDPDSA-N
• XLogP: 5.90
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.25
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 137129089) is ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1Br.

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

The InChIKey is JFIFCGSOLFYWMB-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H17BrCl2N2O4S/c1-3-29-18(27)10-30-19-13(22)7-12(8-15(19)24)9-17-20(28)26-21(31-17)25-16-6-4-5-14(23)11(16)2/h4-9H,3,10H2,1-2H3,(H,25,26,28)/b17-9+.

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

ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 544.25 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 137129089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).