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

C22H20Cl2N2O5S — CID 126245887

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

methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126245887) has the molecular formula C22H20Cl2N2O5S and a molecular weight of 495.38 g/mol. Its IUPAC name is methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126245887
• Molecular Formula: C22H20Cl2N2O5S
• Molecular Weight: 495.38 g/mol
• Exact Mass: 494.05
• IUPAC Name: methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C22H20Cl2N2O5S/c1-4-26-21(28)18(32-22(26)25-14-5-7-15(29-2)8-6-14)11-13-9-16(23)20(17(24)10-13)31-12-19(27)30-3/h5-11H,4,12H2,1-3H3/b18-11+,25-22-
• InChIKey: DFZPFYBZEQLGHN-ALBOWHDUSA-N
• XLogP: 5.18
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.38
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126245887) is methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is DFZPFYBZEQLGHN-ALBOWHDUSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5S/c1-4-26-21(28)18(32-22(26)25-14-5-7-15(29-2)8-6-14)11-13-9-16(23)20(17(24)10-13)31-12-19(27)30-3/h5-11H,4,12H2,1-3H3/b18-11+,25-22-.

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

methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 495.38 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126245887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).