N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C26H21Cl2N3O4S — CID 137018088

About N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 137018088) has the molecular formula C26H21Cl2N3O4S and a molecular weight of 542.44 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 137018088
• Molecular Formula: C26H21Cl2N3O4S
• Molecular Weight: 542.44 g/mol
• Exact Mass: 541.06
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H21Cl2N3O4S/c1-2-34-22-12-16(13-23-25(33)31-26(36-23)30-17-6-4-3-5-7-17)8-11-21(22)35-15-24(32)29-18-9-10-19(27)20(28)14-18/h3-14H,2,15H2,1H3,(H,29,32)(H,30,31,33)/b23-13+
• InChIKey: YIVTUBQOLUDQER-YDZHTSKRSA-N
• XLogP: 6.30
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 137018088) is N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is YIVTUBQOLUDQER-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4S/c1-2-34-22-12-16(13-23-25(33)31-26(36-23)30-17-6-4-3-5-7-17)8-11-21(22)35-15-24(32)29-18-9-10-19(27)20(28)14-18/h3-14H,2,15H2,1H3,(H,29,32)(H,30,31,33)/b23-13+.

What are the key properties of N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 542.44 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 137018088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).