2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C20H14ClNO7S — CID 66485427

IUPAC2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C20H14ClNO7S/c1-28-14-8-4-5-11(9-15-18(25)22(10-16(23)24)20(27)30-15)17(14)29-19(26)12-6-2-3-7-13(12)21/h2-9H,10H2,1H3,(H,23,24)/b15-9+
InChIKeyQVWQIIDCTWXHPS-OQLLNIDSSA-N
MW447.85 g/mol
LogP3.69
Rot. Bonds6

About 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 66485427) has the molecular formula C20H14ClNO7S and a molecular weight of 447.85 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID66485427
Molecular FormulaC20H14ClNO7S
Molecular Weight447.85 g/mol
Exact Mass447.02
IUPAC Name2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C20H14ClNO7S/c1-28-14-8-4-5-11(9-15-18(25)22(10-16(23)24)20(27)30-15)17(14)29-19(26)12-6-2-3-7-13(12)21/h2-9H,10H2,1H3,(H,23,24)/b15-9+
InChIKeyQVWQIIDCTWXHPS-OQLLNIDSSA-N
XLogP3.69
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]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

4-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 3452487
2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126134324
ethyl 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 124643082
ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126174454
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582
2-[5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4123092
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126347087
2-[2-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126361919
N-(3-chloro-4-methoxyphenyl)-2-[5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3923133
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 22775929

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 66485427) is 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1OC(=O)c1ccccc1Cl.
What is the InChIKey of 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is QVWQIIDCTWXHPS-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H14ClNO7S/c1-28-14-8-4-5-11(9-15-18(25)22(10-16(23)24)20(27)30-15)17(14)29-19(26)12-6-2-3-7-13(12)21/h2-9H,10H2,1H3,(H,23,24)/b15-9+.
What are the key properties of 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 447.85 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[2-(2-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 66485427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).