2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C22H21N3O7S — CID 168622268

About 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622268) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 168622268
• Molecular Formula: C22H21N3O7S
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.11
• IUPAC Name: 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: COC(=O)c1cccc(OCCOc2cccc(C=NN=C3NC(=O)C(CC(=O)O)S3)c2)c1
• InChI: InChI=1S/C22H21N3O7S/c1-30-21(29)15-5-3-7-17(11-15)32-9-8-31-16-6-2-4-14(10-16)13-23-25-22-24-20(28)18(33-22)12-19(26)27/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,26,27)(H,24,25,28)
• InChIKey: FPJPENHMEDYLCK-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622268) is 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COC(=O)c1cccc(OCCOc2cccc(C=NN=C3NC(=O)C(CC(=O)O)S3)c2)c1.

What is the InChIKey of 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is FPJPENHMEDYLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-30-21(29)15-5-3-7-17(11-15)32-9-8-31-16-6-2-4-14(10-16)13-23-25-22-24-20(28)18(33-22)12-19(26)27/h2-7,10-11,13,18H,8-9,12H2,1H3,(H,26,27)(H,24,25,28).

What are the key properties of 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 471.49 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[2-(3-methoxycarbonylphenoxy)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).