2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C14H11Cl2NO5S — CID 126136059

IUPAC2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Cl
InChIInChI=1S/C14H11Cl2NO5S/c1-2-22-12-8(15)3-7(4-9(12)16)5-10-13(20)17(6-11(18)19)14(21)23-10/h3-5H,2,6H2,1H3,(H,18,19)/b10-5+
InChIKeyMBHCYOSXACWLLN-BJMVGYQFSA-N
MW376.22 g/mol
LogP3.51
Rot. Bonds5

About 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126136059) has the molecular formula C14H11Cl2NO5S and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126136059
Molecular FormulaC14H11Cl2NO5S
Molecular Weight376.22 g/mol
Exact Mass374.97
IUPAC Name2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Cl
InChIInChI=1S/C14H11Cl2NO5S/c1-2-22-12-8(15)3-7(4-9(12)16)5-10-13(20)17(6-11(18)19)14(21)23-10/h3-5H,2,6H2,1H3,(H,18,19)/b10-5+
InChIKeyMBHCYOSXACWLLN-BJMVGYQFSA-N
XLogP3.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic 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

N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126218042
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126145339
(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1333807
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126240203
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126217466
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143133
ethyl 2-[(5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641383
2-[(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 7318692
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
2-[2,6-dichloro-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126150499
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
CID 5217215

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126136059) is 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Cl.
What is the InChIKey of 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MBHCYOSXACWLLN-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H11Cl2NO5S/c1-2-22-12-8(15)3-7(4-9(12)16)5-10-13(20)17(6-11(18)19)14(21)23-10/h3-5H,2,6H2,1H3,(H,18,19)/b10-5+.
What are the key properties of 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 376.22 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126136059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).