5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C13H16N2O3S — CID 3899260

IUPAC5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCn1c(C)cc(C=C2SC(=O)NC2=O)c1C
InChIInChI=1S/C13H16N2O3S/c1-8-6-10(9(2)15(8)4-5-18-3)7-11-12(16)14-13(17)19-11/h6-7H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyKROMKQSQDXBCPO-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.08
Rot. Bonds4

About 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3899260) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3899260
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCn1c(C)cc(C=C2SC(=O)NC2=O)c1C
InChIInChI=1S/C13H16N2O3S/c1-8-6-10(9(2)15(8)4-5-18-3)7-11-12(16)14-13(17)19-11/h6-7H,4-5H2,1-3H3,(H,14,16,17)
InChIKeyKROMKQSQDXBCPO-UHFFFAOYSA-N
XLogP2.08
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.08
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'}

Analyze 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135444377
(5E)-3-ethyl-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126072656
(5E)-3-ethyl-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126239118
ethyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642768
(5Z)-3-(2-chlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126149627
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 71952088
(5E)-3-(furan-2-ylmethyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2446067
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3774596
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6154742
1-(3,5-dichlorophenyl)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2901460
(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874283
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3679250

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3899260) is 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COCCn1c(C)cc(C=C2SC(=O)NC2=O)c1C.
What is the InChIKey of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KROMKQSQDXBCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-6-10(9(2)15(8)4-5-18-3)7-11-12(16)14-13(17)19-11/h6-7H,4-5H2,1-3H3,(H,14,16,17).
What are the key properties of 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 280.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3899260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).