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

C19H14Cl2N2O4S — CID 135948155

IUPAC3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c1
InChIInChI=1S/C19H14Cl2N2O4S/c20-13-5-2-6-14(17(13)21)22-19-23-18(26)15(28-19)10-11-3-1-4-12(9-11)27-8-7-16(24)25/h1-6,9-10H,7-8H2,(H,24,25)(H,22,23,26)/b15-10+
InChIKeyHCKFUGITSRCISI-XNTDXEJSSA-N
MW437.30 g/mol
LogP4.74
Rot. Bonds6

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

3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 135948155) has the molecular formula C19H14Cl2N2O4S and a molecular weight of 437.30 g/mol. Its IUPAC name is 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID135948155
Molecular FormulaC19H14Cl2N2O4S
Molecular Weight437.30 g/mol
Exact Mass436.01
IUPAC Name3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c1
InChIInChI=1S/C19H14Cl2N2O4S/c20-13-5-2-6-14(17(13)21)22-19-23-18(26)15(28-19)10-11-3-1-4-12(9-11)27-8-7-16(24)25/h1-6,9-10H,7-8H2,(H,24,25)(H,22,23,26)/b15-10+
InChIKeyHCKFUGITSRCISI-XNTDXEJSSA-N
XLogP4.74
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

3-[3-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948143
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135948581
2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080549
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135527532
2-(2,3-dichlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135406807
2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137050450
2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137062988
(5Z)-2-(2-chlorophenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171983322
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135426164
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941463
ethyl 2-[4-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 135527530
2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137081063

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 135948155) is 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1cccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c1.
What is the InChIKey of 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is HCKFUGITSRCISI-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4S/c20-13-5-2-6-14(17(13)21)22-19-23-18(26)15(28-19)10-11-3-1-4-12(9-11)27-8-7-16(24)25/h1-6,9-10H,7-8H2,(H,24,25)(H,22,23,26)/b15-10+.
What are the key properties of 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[3-[(E)-[2-(2,3-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, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 135948155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).