2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C21H23N3O3S — CID 1210035

IUPAC2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C21H23N3O3S/c1-5-23-14(3)10-16(15(23)4)11-18-20(26)24(21(27)28-18)12-19(25)22-17-8-6-13(2)7-9-17/h6-11H,5,12H2,1-4H3,(H,22,25)/b18-11-
InChIKeyZBTMWRWNWUVQHQ-WQRHYEAKSA-N
MW397.50 g/mol
LogP4.11
Rot. Bonds5

About 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 1210035) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID1210035
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C21H23N3O3S/c1-5-23-14(3)10-16(15(23)4)11-18-20(26)24(21(27)28-18)12-19(25)22-17-8-6-13(2)7-9-17/h6-11H,5,12H2,1-4H3,(H,22,25)/b18-11-
InChIKeyZBTMWRWNWUVQHQ-WQRHYEAKSA-N
XLogP4.11
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1210420
2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 1229450
2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2252839
2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126267748
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75346176
N-(3-methylphenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1317943
2-[5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 1228045
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333494
2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21215561
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1320701
2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126182323

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 1210035) is 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1C.
What is the InChIKey of 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is ZBTMWRWNWUVQHQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-23-14(3)10-16(15(23)4)11-18-20(26)24(21(27)28-18)12-19(25)22-17-8-6-13(2)7-9-17/h6-11H,5,12H2,1-4H3,(H,22,25)/b18-11-.
What are the key properties of 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?
2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1210035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).