methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C24H25ClN2O6S — CID 73380730

About methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 73380730) has the molecular formula C24H25ClN2O6S and a molecular weight of 504.99 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 73380730
• Molecular Formula: C24H25ClN2O6S
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.11
• IUPAC Name: methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: CCOCCN1C(=O)C(=Cc2cc(Cl)c(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C24H25ClN2O6S/c1-4-32-11-10-27-23(29)20(34-24(27)26-17-8-6-5-7-9-17)14-16-12-18(25)22(19(13-16)30-2)33-15-21(28)31-3/h5-9,12-14H,4,10-11,15H2,1-3H3/b20-14?,26-24-
• InChIKey: SFEHSPDTKBLQDK-SBKIPWIHSA-N
• XLogP: 4.54
• TPSA: 86.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 73380730) is methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOCCN1C(=O)C(=Cc2cc(Cl)c(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccccc1.

What is the InChIKey of methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The InChIKey is SFEHSPDTKBLQDK-SBKIPWIHSA-N. The full InChI is InChI=1S/C24H25ClN2O6S/c1-4-32-11-10-27-23(29)20(34-24(27)26-17-8-6-5-7-9-17)14-16-12-18(25)22(19(13-16)30-2)33-15-21(28)31-3/h5-9,12-14H,4,10-11,15H2,1-3H3/b20-14?,26-24-.

What are the key properties of methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 504.99 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 73380730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).