2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide

C20H21N3O3S — CID 1210420

IUPAC2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
SMILESCCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1C
InChIInChI=1S/C20H21N3O3S/c1-4-22-13(2)10-15(14(22)3)11-17-19(25)23(20(26)27-17)12-18(24)21-16-8-6-5-7-9-16/h5-11H,4,12H2,1-3H3,(H,21,24)/b17-11+
InChIKeyLMDSNGDIEHFFDM-GZTJUZNOSA-N
MW383.47 g/mol
LogP3.80
Rot. Bonds5

About 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide

2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 1210420) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
PubChem CID1210420
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
SMILESCCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1C
InChIInChI=1S/C20H21N3O3S/c1-4-22-13(2)10-15(14(22)3)11-17-19(25)23(20(26)27-17)12-18(24)21-16-8-6-5-7-9-16/h5-11H,4,12H2,1-3H3,(H,21,24)/b17-11+
InChIKeyLMDSNGDIEHFFDM-GZTJUZNOSA-N
XLogP3.80
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.80
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-[(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1210035
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-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124654317
2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2252839
N-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126205655
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 75346176
2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631928
N-(4-bromophenyl)-2-[(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126243018
ethyl 2-[(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642747
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126205013
2-[(5E)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126251235
N-(4-fluorophenyl)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632028

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 1210420) is 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is CCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c1C.
What is the InChIKey of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The InChIKey is LMDSNGDIEHFFDM-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-22-13(2)10-15(14(22)3)11-17-19(25)23(20(26)27-17)12-18(24)21-16-8-6-5-7-9-16/h5-11H,4,12H2,1-3H3,(H,21,24)/b17-11+.
What are the key properties of 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 383.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 1210420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).