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

C19H14Cl2N2O4S — CID 135941558

IUPAC2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/S/C(=N\c2ccc(Cl)cc2Cl)NC1=O)C(=O)O
InChIInChI=1S/C19H14Cl2N2O4S/c1-10(18(25)26)27-15-5-3-2-4-11(15)8-16-17(24)23-19(28-16)22-14-7-6-12(20)9-13(14)21/h2-10H,1H3,(H,25,26)(H,22,23,24)/b16-8+
InChIKeyQJJGPGRCLQWFNP-LZYBPNLTSA-N
MW437.30 g/mol
LogP4.74
Rot. Bonds5

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

2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 135941558) has the molecular formula C19H14Cl2N2O4S and a molecular weight of 437.30 g/mol. Its IUPAC name is 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID135941558
Molecular FormulaC19H14Cl2N2O4S
Molecular Weight437.30 g/mol
Exact Mass436.01
IUPAC Name2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/S/C(=N\c2ccc(Cl)cc2Cl)NC1=O)C(=O)O
InChIInChI=1S/C19H14Cl2N2O4S/c1-10(18(25)26)27-15-5-3-2-4-11(15)8-16-17(24)23-19(28-16)22-14-7-6-12(20)9-13(14)21/h2-10H,1H3,(H,25,26)(H,22,23,24)/b16-8+
InChIKeyQJJGPGRCLQWFNP-LZYBPNLTSA-N
XLogP4.74
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.74
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-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941534
2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948022
2-[2-[(E)-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941560
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137130310
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135535360
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173799
4-[[2-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137079902
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135602974
(5Z)-2-(2,4-dichlorophenyl)imino-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490686
(2S)-2-[4-[(Z)-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 137060821
2-[2-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 137081151
2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834515

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 135941558) is 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CC(Oc1ccccc1/C=C1/S/C(=N\c2ccc(Cl)cc2Cl)NC1=O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is QJJGPGRCLQWFNP-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4S/c1-10(18(25)26)27-15-5-3-2-4-11(15)8-16-17(24)23-19(28-16)22-14-7-6-12(20)9-13(14)21/h2-10H,1H3,(H,25,26)(H,22,23,24)/b16-8+.
What are the key properties of 2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-[(E)-[2-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 437.30 g/mol, XLogP of 4.74, 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-(2,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 135941558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).