methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C22H20N2O5S — CID 126176643

IUPACmethyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-13-5-4-6-14(2)19(13)23-18(25)12-24-20(26)17(30-22(24)28)11-15-7-9-16(10-8-15)21(27)29-3/h4-11H,12H2,1-3H3,(H,23,25)/b17-11+
InChIKeyUORSTOHZRHGBJJ-GZTJUZNOSA-N
MW424.48 g/mol
LogP3.77
Rot. Bonds5

About methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 126176643) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID126176643
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-13-5-4-6-14(2)19(13)23-18(25)12-24-20(26)17(30-22(24)28)11-15-7-9-16(10-8-15)21(27)29-3/h4-11H,12H2,1-3H3,(H,23,25)/b17-11+
InChIKeyUORSTOHZRHGBJJ-GZTJUZNOSA-N
XLogP3.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate 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

methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168361
2-[4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126166364
N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 126321728
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379085
N-(2,6-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173615
N-(2,6-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[[4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162641
methyl 4-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 1334641
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180109
3-[5-[(4-methoxycarbonylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 4914532
2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126378493
methyl 4-[(Z)-[3-[2-[di(propan-2-yl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126217457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 126176643) is methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is UORSTOHZRHGBJJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13-5-4-6-14(2)19(13)23-18(25)12-24-20(26)17(30-22(24)28)11-15-7-9-16(10-8-15)21(27)29-3/h4-11H,12H2,1-3H3,(H,23,25)/b17-11+.
What are the key properties of methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 126176643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).