(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C17H21N3O3S — CID 6490274

IUPAC(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1C
InChIInChI=1S/C17H21N3O3S/c1-11-8-13(12(2)18(11)3)9-14-16(22)20(17(23)24-14)10-15(21)19-6-4-5-7-19/h8-9H,4-7,10H2,1-3H3/b14-9+
InChIKeyDMVRYUNHSVECKT-NTEUORMPSA-N
MW347.44 g/mol
LogP2.30
Rot. Bonds3

About (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6490274) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6490274
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1C
InChIInChI=1S/C17H21N3O3S/c1-11-8-13(12(2)18(11)3)9-14-16(22)20(17(23)24-14)10-15(21)19-6-4-5-7-19/h8-9H,4-7,10H2,1-3H3/b14-9+
InChIKeyDMVRYUNHSVECKT-NTEUORMPSA-N
XLogP2.30
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
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-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-4-one
CID 1370241
methyl 2-[(5E)-5-{[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837006
methyl 2-{(5E)-5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 11837013
5-[(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 900431
isopropyl {2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}acetate
CID 1227950
(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1292664
methyl {2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}acetate
CID 1306820
(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1309706
N-(3,4-dimethylphenyl)-2-{5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetamide
CID 1771090
2-{2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}-N-(4-methylphenyl)acetamide
CID 1796714
{5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 2190555
2-{2,4-dioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-3-yl}-N-(3-methylphenyl)acetamide
CID 2252839

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6490274) is (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1C.
What is the InChIKey of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DMVRYUNHSVECKT-NTEUORMPSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-8-13(12(2)18(11)3)9-14-16(22)20(17(23)24-14)10-15(21)19-6-4-5-7-19/h8-9H,4-7,10H2,1-3H3/b14-9+.
What are the key properties of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 347.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6490274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).