2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

C22H20N2O5S — CID 135941480

About 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 135941480) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 135941480
• Molecular Formula: C22H20N2O5S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.11
• IUPAC Name: 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1cccc(/C=C2/S/C(=N\c3cccc(C(C)=O)c3)NC2=O)c1)C(=O)O
• InChI: InChI=1S/C22H20N2O5S/c1-3-18(21(27)28)29-17-9-4-6-14(10-17)11-19-20(26)24-22(30-19)23-16-8-5-7-15(12-16)13(2)25/h4-12,18H,3H2,1-2H3,(H,27,28)(H,23,24,26)/b19-11+
• InChIKey: DDKCTEOPOLZOBY-YBFXNURJSA-N
• XLogP: 4.02
• TPSA: 105.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	4.02
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 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 135941480) is 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

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

The canonical SMILES for 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(/C=C2/S/C(=N\c3cccc(C(C)=O)c3)NC2=O)c1)C(=O)O.

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

The InChIKey is DDKCTEOPOLZOBY-YBFXNURJSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-18(21(27)28)29-17-9-4-6-14(10-17)11-19-20(26)24-22(30-19)23-16-8-5-7-15(12-16)13(2)25/h4-12,18H,3H2,1-2H3,(H,27,28)(H,23,24,26)/b19-11+.

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

2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 424.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 135941480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).