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

C21H20N2O6S — CID 137060819

IUPAC(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)S2)cc1
InChIInChI=1S/C21H20N2O6S/c1-12(20(25)26)29-16-9-4-13(10-17(16)28-3)11-18-19(24)23-21(30-18)22-14-5-7-15(27-2)8-6-14/h4-12H,1-3H3,(H,25,26)(H,22,23,24)/b18-11-/t12-/m0/s1
InChIKeyHSIDYAFHCDGSEH-SJWFJVLYSA-N
MW428.47 g/mol
LogP3.45
Rot. Bonds7

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

(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 137060819) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID137060819
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)S2)cc1
InChIInChI=1S/C21H20N2O6S/c1-12(20(25)26)29-16-9-4-13(10-17(16)28-3)11-18-19(24)23-21(30-18)22-14-5-7-15(27-2)8-6-14/h4-12H,1-3H3,(H,25,26)(H,22,23,24)/b18-11-/t12-/m0/s1
InChIKeyHSIDYAFHCDGSEH-SJWFJVLYSA-N
XLogP3.45
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135468978
(2S)-2-[4-[(Z)-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 137060821
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080929
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080927
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 137021308
2-[2-ethoxy-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135500589
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
2-[4-[(E)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941601
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080577
N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137051023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 137060819) is (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)S2)cc1.
What is the InChIKey of (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is HSIDYAFHCDGSEH-SJWFJVLYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-12(20(25)26)29-16-9-4-13(10-17(16)28-3)11-18-19(24)23-21(30-18)22-14-5-7-15(27-2)8-6-14/h4-12H,1-3H3,(H,25,26)(H,22,23,24)/b18-11-/t12-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 428.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 137060819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).