methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C17H22N2O5S — CID 11837006

IUPACmethyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOCCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C
InChIInChI=1S/C17H22N2O5S/c1-10-8-13(11(2)18(10)6-7-23-4)9-14-15(20)19(17(22)25-14)12(3)16(21)24-5/h8-9,12H,6-7H2,1-5H3/b14-9+
InChIKeyYTKDEKFGHFJIJK-NTEUORMPSA-N
MW366.44 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 11837006) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID11837006
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOCCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C
InChIInChI=1S/C17H22N2O5S/c1-10-8-13(11(2)18(10)6-7-23-4)9-14-15(20)19(17(22)25-14)12(3)16(21)24-5/h8-9,12H,6-7H2,1-5H3/b14-9+
InChIKeyYTKDEKFGHFJIJK-NTEUORMPSA-N
XLogP2.35
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate 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

(5E)-5-{[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-3-[2-(morpholin-4-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1989910
{5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 1823892
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
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
{5-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 2190555
3-ethyl-2-thioxo-5-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methylene]-1,3-thiazolidin-4-one
CID 2584707
3-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-5-[1-(1,2,5-trimethyl-1H-pyrrol-3-yl)-meth-(E)-ylidene]-thiazolidine-2,4-dione
CID 6490274
5-[1-(1-Ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-meth-(E)-ylidene]-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-thiazolidine-2,4-dione
CID 6490283
methyl 2-{5-[(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 11837008
(5Z)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
CID 57390243

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 11837006) is methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COCCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C.
What is the InChIKey of methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is YTKDEKFGHFJIJK-NTEUORMPSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10-8-13(11(2)18(10)6-7-23-4)9-14-15(20)19(17(22)25-14)12(3)16(21)24-5/h8-9,12H,6-7H2,1-5H3/b14-9+.
What are the key properties of methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 366.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 11837006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).