2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

C28H26ClN3O5S — CID 126237698

About 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide

2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126237698) has the molecular formula C28H26ClN3O5S and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126237698
• Molecular Formula: C28H26ClN3O5S
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.13
• IUPAC Name: 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C28H26ClN3O5S/c1-4-32-27(34)24(38-28(32)31-20-10-12-21(35-2)13-11-20)16-18-14-22(29)26(23(15-18)36-3)37-17-25(33)30-19-8-6-5-7-9-19/h5-16H,4,17H2,1-3H3,(H,30,33)/b24-16+,31-28-
• InChIKey: JNBLNWVGAMUDEQ-OELMHXBLSA-N
• XLogP: 6.00
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 126237698) is 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is JNBLNWVGAMUDEQ-OELMHXBLSA-N. The full InChI is InChI=1S/C28H26ClN3O5S/c1-4-32-27(34)24(38-28(32)31-20-10-12-21(35-2)13-11-20)16-18-14-22(29)26(23(15-18)36-3)37-17-25(33)30-19-8-6-5-7-9-19/h5-16H,4,17H2,1-3H3,(H,30,33)/b24-16+,31-28-.

What are the key properties of 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide?

2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 552.05 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126237698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).