2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

C20H17ClN2O5S — CID 137060807

About 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 137060807) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
• PubChem CID: 137060807
• Molecular Formula: C20H17ClN2O5S
• Molecular Weight: 432.89 g/mol
• Exact Mass: 432.05
• IUPAC Name: 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCC(=O)O
• InChI: InChI=1S/C20H17ClN2O5S/c1-2-27-16-9-12(3-8-15(16)28-11-18(24)25)10-17-19(26)23-20(29-17)22-14-6-4-13(21)5-7-14/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)/b17-10-
• InChIKey: MIJHHBHLJKMLFG-YVLHZVERSA-N
• XLogP: 4.09
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.89
LogP ≤ 5	4.09
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-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (CID 137060807) is 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

The InChIKey is MIJHHBHLJKMLFG-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-2-27-16-9-12(3-8-15(16)28-11-18(24)25)10-17-19(26)23-20(29-17)22-14-6-4-13(21)5-7-14/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)/b17-10-.

What are the key properties of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?

2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 432.89 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 137060807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).