2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C22H22N2O5S — CID 135547306

IUPAC2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H22N2O5S/c1-3-14-5-8-16(9-6-14)23-22-24-21(27)19(30-22)12-15-7-10-17(29-13-20(25)26)18(11-15)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,26)(H,23,24,27)/b19-12-
InChIKeyWVVAVLXFJYMBNQ-UNOMPAQXSA-N
MW426.49 g/mol
LogP4.00
Rot. Bonds8

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

2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135547306) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID135547306
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H22N2O5S/c1-3-14-5-8-16(9-6-14)23-22-24-21(27)19(30-22)12-15-7-10-17(29-13-20(25)26)18(11-15)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,26)(H,23,24,27)/b19-12-
InChIKeyWVVAVLXFJYMBNQ-UNOMPAQXSA-N
XLogP4.00
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 135547306) is 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is WVVAVLXFJYMBNQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-14-5-8-16(9-6-14)23-22-24-21(27)19(30-22)12-15-7-10-17(29-13-20(25)26)18(11-15)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,25,26)(H,23,24,27)/b19-12-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 426.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135547306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).