2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C20H18ClN3O3S — CID 9486505

About 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 9486505) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 9486505
• Molecular Formula: C20H18ClN3O3S
• Molecular Weight: 415.90 g/mol
• Exact Mass: 415.08
• IUPAC Name: 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCN1C(=O)/C(=C\c2cccc(OCC(N)=O)c2)S/C1=N\c1cccc(Cl)c1
• InChI: InChI=1S/C20H18ClN3O3S/c1-2-24-19(26)17(28-20(24)23-15-7-4-6-14(21)11-15)10-13-5-3-8-16(9-13)27-12-18(22)25/h3-11H,2,12H2,1H3,(H2,22,25)/b17-10+,23-20-
• InChIKey: UUJXABORAHGELH-HBAVDNSESA-N
• XLogP: 3.83
• TPSA: 84.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.90
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 9486505) is 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCN1C(=O)/C(=C\c2cccc(OCC(N)=O)c2)S/C1=N\c1cccc(Cl)c1.

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

The InChIKey is UUJXABORAHGELH-HBAVDNSESA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-2-24-19(26)17(28-20(24)23-15-7-4-6-14(21)11-15)10-13-5-3-8-16(9-13)27-12-18(22)25/h3-11H,2,12H2,1H3,(H2,22,25)/b17-10+,23-20-.

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

2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 415.90 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 9486505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).