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

C21H18N2O5S — CID 126165286

IUPACmethyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-5-3-4-6-16(13)22-18(24)12-23-19(25)17(29-21(23)27)11-14-7-9-15(10-8-14)20(26)28-2/h3-11H,12H2,1-2H3,(H,22,24)/b17-11+
InChIKeyPUBUXKCGMPEJNV-GZTJUZNOSA-N
MW410.45 g/mol
LogP3.46
Rot. Bonds5

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

methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 126165286) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID126165286
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1
InChIInChI=1S/C21H18N2O5S/c1-13-5-3-4-6-16(13)22-18(24)12-23-19(25)17(29-21(23)27)11-14-7-9-15(10-8-14)20(26)28-2/h3-11H,12H2,1-2H3,(H,22,24)/b17-11+
InChIKeyPUBUXKCGMPEJNV-GZTJUZNOSA-N
XLogP3.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.46
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'}

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Related Compounds

methyl 4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126176643
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
N-(2-methylphenyl)-2-[5-[[4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3954541
2-[(5E)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50855450
2-[4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126231517
N-(2-methoxyphenyl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 18808469
methyl 4-[(E)-[3-[(2-ethoxyanilino)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 132807326
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 1232118
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178
[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126364166
N-(2,6-dimethylphenyl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126168361
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 126165286) is methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is PUBUXKCGMPEJNV-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-13-5-3-4-6-16(13)22-18(24)12-23-19(25)17(29-21(23)27)11-14-7-9-15(10-8-14)20(26)28-2/h3-11H,12H2,1-2H3,(H,22,24)/b17-11+.
What are the key properties of methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 410.45 g/mol, XLogP of 3.46, 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-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 126165286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).