2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

C20H16ClNO5S — CID 43862283

IUPAC2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(/C=C2/SC(=O)N(c3ccccc3Cl)C2=O)c1)C(=O)O
InChIInChI=1S/C20H16ClNO5S/c1-2-16(19(24)25)27-13-7-5-6-12(10-13)11-17-18(23)22(20(26)28-17)15-9-4-3-8-14(15)21/h3-11,16H,2H2,1H3,(H,24,25)/b17-11+
InChIKeyFQDDZBHBLVSUOB-GZTJUZNOSA-N
MW417.87 g/mol
LogP4.82
Rot. Bonds6

About 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43862283) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
PubChem CID43862283
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(/C=C2/SC(=O)N(c3ccccc3Cl)C2=O)c1)C(=O)O
InChIInChI=1S/C20H16ClNO5S/c1-2-16(19(24)25)27-13-7-5-6-12(10-13)11-17-18(23)22(20(26)28-17)15-9-4-3-8-14(15)21/h3-11,16H,2H2,1H3,(H,24,25)/b17-11+
InChIKeyFQDDZBHBLVSUOB-GZTJUZNOSA-N
XLogP4.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic 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

(5Z)-5-benzylidene-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126059113
2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862225
2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862194
2-[4-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411394
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43863000
2-[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 43861508
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862082
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836899
methyl 4-[(Z)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1311597
2-[3-[(E)-[3-[(4-chlorophenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862260
2-[4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861933
2-[3-[(E)-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862455

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43862283) is 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(/C=C2/SC(=O)N(c3ccccc3Cl)C2=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The InChIKey is FQDDZBHBLVSUOB-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-2-16(19(24)25)27-13-7-5-6-12(10-13)11-17-18(23)22(20(26)28-17)15-9-4-3-8-14(15)21/h3-11,16H,2H2,1H3,(H,24,25)/b17-11+.
What are the key properties of 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 417.87 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).