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

C24H27N3O6S — CID 55755249

IUPAC2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)SC(=Cc3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C24H27N3O6S/c1-14-5-7-17(8-6-14)13-18-22(29)27(24(31)34-18)10-9-25-21(28)20-15(2)19(16(3)26-20)23(30)33-12-11-32-4/h5-8,13,26H,9-12H2,1-4H3,(H,25,28)
InChIKeyIKOASUJBWMVSQX-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.21
Rot. Bonds9

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

2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55755249) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55755249
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)SC(=Cc3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C24H27N3O6S/c1-14-5-7-17(8-6-14)13-18-22(29)27(24(31)34-18)10-9-25-21(28)20-15(2)19(16(3)26-20)23(30)33-12-11-32-4/h5-8,13,26H,9-12H2,1-4H3,(H,25,28)
InChIKeyIKOASUJBWMVSQX-UHFFFAOYSA-N
XLogP3.21
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.21
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 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719826
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-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfonylbenzamide
CID 2671427
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
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
2,5-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-3-carboxamide
CID 35191615
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-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
2-(4-ethoxyphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4029552
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 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) is 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCCN2C(=O)SC(=Cc3ccc(C)cc3)C2=O)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IKOASUJBWMVSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-14-5-7-17(8-6-14)13-18-22(29)27(24(31)34-18)10-9-25-21(28)20-15(2)19(16(3)26-20)23(30)33-12-11-32-4/h5-8,13,26H,9-12H2,1-4H3,(H,25,28).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).