2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C21H20N2O5S — CID 43861571

IUPAC2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCN1C(=O)/C(=C/c2ccccc2OC(C)C(=O)O)S/C1=N/c1ccc(O)cc1
InChIInChI=1S/C21H20N2O5S/c1-3-23-19(25)18(29-21(23)22-15-8-10-16(24)11-9-15)12-14-6-4-5-7-17(14)28-13(2)20(26)27/h4-13,24H,3H2,1-2H3,(H,26,27)/b18-12-,22-21+
InChIKeyPCWUWLMIBMZZKX-NOQVSKCTSA-N
MW412.47 g/mol
LogP3.87
Rot. Bonds6

About 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43861571) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43861571
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCN1C(=O)/C(=C/c2ccccc2OC(C)C(=O)O)S/C1=N/c1ccc(O)cc1
InChIInChI=1S/C21H20N2O5S/c1-3-23-19(25)18(29-21(23)22-15-8-10-16(24)11-9-15)12-14-6-4-5-7-17(14)28-13(2)20(26)27/h4-13,24H,3H2,1-2H3,(H,26,27)/b18-12-,22-21+
InChIKeyPCWUWLMIBMZZKX-NOQVSKCTSA-N
XLogP3.87
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.87
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-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(5E)-3-ethyl-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126073390
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486685
(5Z)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436574
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861183
4-[[5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764829
4-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764970
(2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126248247
4-[[(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227756
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486733
4-[[5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3521417
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126243533
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990595

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43861571) is 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCN1C(=O)/C(=C/c2ccccc2OC(C)C(=O)O)S/C1=N/c1ccc(O)cc1.
What is the InChIKey of 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is PCWUWLMIBMZZKX-NOQVSKCTSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-23-19(25)18(29-21(23)22-15-8-10-16(24)11-9-15)12-14-6-4-5-7-17(14)28-13(2)20(26)27/h4-13,24H,3H2,1-2H3,(H,26,27)/b18-12-,22-21+.
What are the key properties of 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[3-ethyl-2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43861571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).