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

C22H20N2O5S — CID 126364166

IUPAC[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-13-5-4-6-18(14(13)2)23-20(26)12-24-21(27)19(30-22(24)28)11-16-7-9-17(10-8-16)29-15(3)25/h4-11H,12H2,1-3H3,(H,23,26)/b19-11+
InChIKeyMKHRXDYBRHVUQM-YBFXNURJSA-N
MW424.48 g/mol
LogP3.90
Rot. Bonds5

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

[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (PubChem CID 126364166) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
PubChem CID126364166
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-13-5-4-6-18(14(13)2)23-20(26)12-24-21(27)19(30-22(24)28)11-16-7-9-17(10-8-16)29-15(3)25/h4-11H,12H2,1-3H3,(H,23,26)/b19-11+
InChIKeyMKHRXDYBRHVUQM-YBFXNURJSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126282669
2-[(5Z)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126358681
N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126278066
N-(2,3-dimethylphenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281504
[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126368053
[4-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126187309
2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126370650
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168361
N-(2-methylphenyl)-2-[5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3954541
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
N-(2,3-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126349264

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (CID 126364166) is [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1.
What is the InChIKey of [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The InChIKey is MKHRXDYBRHVUQM-YBFXNURJSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13-5-4-6-18(14(13)2)23-20(26)12-24-21(27)19(30-22(24)28)11-16-7-9-17(10-8-16)29-15(3)25/h4-11H,12H2,1-3H3,(H,23,26)/b19-11+.
What are the key properties of [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate has a molecular weight of 424.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126364166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).