2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide

C20H15N3O5S — CID 50741120

IUPAC2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=O)NC3=O)c3ccccc32)cc1
InChIInChI=1S/C20H15N3O5S/c1-28-12-8-6-11(7-9-12)21-15(24)10-23-14-5-3-2-4-13(14)16(19(23)26)17-18(25)22-20(27)29-17/h2-9H,10H2,1H3,(H,21,24)(H,22,25,27)/b17-16+
InChIKeyZGLWCBVSEQPYPS-WUKNDPDISA-N
MW409.42 g/mol
LogP2.37
Rot. Bonds4

About 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide

2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 50741120) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID50741120
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC Name2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=O)NC3=O)c3ccccc32)cc1
InChIInChI=1S/C20H15N3O5S/c1-28-12-8-6-11(7-9-12)21-15(24)10-23-14-5-3-2-4-13(14)16(19(23)26)17-18(25)22-20(27)29-17/h2-9H,10H2,1H3,(H,21,24)(H,22,25,27)/b17-16+
InChIKeyZGLWCBVSEQPYPS-WUKNDPDISA-N
XLogP2.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 50741410
2-[3-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-phenylacetamide
CID 3725800
2-[(3Z)-3-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]-N-(4-methylphenyl)acetamide
CID 18804371
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 1328026
N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 3741759
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
2-[3-[(4-methoxyphenyl)methylidenehydrazinylidene]-2-oxoindol-1-yl]-N-(4-methylphenyl)acetamide
CID 4312042
N-(4-fluorophenyl)-2-[2-oxo-3-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 3835633
N-(2-methylphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide;methylsulfinylmethane
CID 163342519
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804539
N-(2,4-dimethylphenyl)-2-[2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide
CID 5047146
2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 3666167

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide (CID 50741120) is 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)/C(=C3/SC(=O)NC3=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZGLWCBVSEQPYPS-WUKNDPDISA-N. The full InChI is InChI=1S/C20H15N3O5S/c1-28-12-8-6-11(7-9-12)21-15(24)10-23-14-5-3-2-4-13(14)16(19(23)26)17-18(25)22-20(27)29-17/h2-9H,10H2,1H3,(H,21,24)(H,22,25,27)/b17-16+.
What are the key properties of 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 409.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50741120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).