2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H25N3O6S — CID 55719826

IUPAC2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1C
InChIInChI=1S/C23H25N3O6S/c1-14-18(22(29)32-12-11-31-3)15(2)25-19(14)20(27)24-9-10-26-21(28)17(33-23(26)30)13-16-7-5-4-6-8-16/h4-8,13,25H,9-12H2,1-3H3,(H,24,27)/b17-13+
InChIKeyCQNQWITZZABABO-GHRIWEEISA-N
MW471.54 g/mol
LogP2.90
Rot. Bonds9

About 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55719826) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55719826
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1C
InChIInChI=1S/C23H25N3O6S/c1-14-18(22(29)32-12-11-31-3)15(2)25-19(14)20(27)24-9-10-26-21(28)17(33-23(26)30)13-16-7-5-4-6-8-16/h4-8,13,25H,9-12H2,1-3H3,(H,24,27)/b17-13+
InChIKeyCQNQWITZZABABO-GHRIWEEISA-N
XLogP2.90
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55755249
ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6212501
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24539175
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
CID 55997693
4-acetyl-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 24537869
methyl 5-[2-[5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55834732
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27614579
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 6212208
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 2659469
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 5042173

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55719826) is 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CQNQWITZZABABO-GHRIWEEISA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-14-18(22(29)32-12-11-31-3)15(2)25-19(14)20(27)24-9-10-26-21(28)17(33-23(26)30)13-16-7-5-4-6-8-16/h4-8,13,25H,9-12H2,1-3H3,(H,24,27)/b17-13+.
What are the key properties of 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55719826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).