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

C21H20N2O4S — CID 135941534

IUPAC2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OC(C)C(=O)O)S2)c1C
InChIInChI=1S/C21H20N2O4S/c1-12-7-6-9-16(13(12)2)22-21-23-19(24)18(28-21)11-15-8-4-5-10-17(15)27-14(3)20(25)26/h4-11,14H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyBIAXEQKTUZYSNM-WOJGMQOQSA-N
MW396.47 g/mol
LogP4.05
Rot. Bonds5

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

2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 135941534) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID135941534
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCc1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OC(C)C(=O)O)S2)c1C
InChIInChI=1S/C21H20N2O4S/c1-12-7-6-9-16(13(12)2)22-21-23-19(24)18(28-21)11-15-8-4-5-10-17(15)27-14(3)20(25)26/h4-11,14H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyBIAXEQKTUZYSNM-WOJGMQOQSA-N
XLogP4.05
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941558
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135535310
2-(2,3-dimethylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135496486
[2-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137089278
(5Z)-2-(2-methylphenyl)imino-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766088
2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941560
2-(3-chloro-2-methylphenyl)imino-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135504855
2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
CID 135941694
2-(2-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486739
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137130310
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 135941534) is 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is Cc1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OC(C)C(=O)O)S2)c1C.
What is the InChIKey of 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is BIAXEQKTUZYSNM-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-12-7-6-9-16(13(12)2)22-21-23-19(24)18(28-21)11-15-8-4-5-10-17(15)27-14(3)20(25)26/h4-11,14H,1-3H3,(H,25,26)(H,22,23,24)/b18-11+.
What are the key properties of 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 135941534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).