2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C21H20N2O5S — CID 135838584

IUPAC2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-12-5-4-6-15(9-12)22-21-23-19(24)18(29-21)11-14-7-8-16(17(10-14)27-3)28-13(2)20(25)26/h4-11,13H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyURGQTGNTKKSFDI-WOJGMQOQSA-N
MW412.47 g/mol
LogP3.75
Rot. Bonds6

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

2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 135838584) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID135838584
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-12-5-4-6-15(9-12)22-21-23-19(24)18(29-21)11-14-7-8-16(17(10-14)27-3)28-13(2)20(25)26/h4-11,13H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyURGQTGNTKKSFDI-WOJGMQOQSA-N
XLogP3.75
TPSA97.22 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 ≤ 53.75
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-methoxy-4-[(E)-[2-(3-methylphenyl)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

(2S)-2-[4-[(Z)-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 137060821
(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137060819
2-[4-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941608
2-[2-ethoxy-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135500589
2-[4-[(E)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941601
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135948296
propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 137084855
2-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207
[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 136747919
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135402484
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 135838584) is 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is URGQTGNTKKSFDI-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-12-5-4-6-15(9-12)22-21-23-19(24)18(29-21)11-14-7-8-16(17(10-14)27-3)28-13(2)20(25)26/h4-11,13H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+.
What are the key properties of 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 135838584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).