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

C16H20N2O4S — CID 11837013

IUPACmethyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C
InChIInChI=1S/C16H20N2O4S/c1-6-17-9(2)7-12(10(17)3)8-13-14(19)18(16(21)23-13)11(4)15(20)22-5/h7-8,11H,6H2,1-5H3/b13-8+
InChIKeyXXODKAWTALDZCW-MDWZMJQESA-N
MW336.41 g/mol
LogP2.72
Rot. Bonds4

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

methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 11837013) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID11837013
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C
InChIInChI=1S/C16H20N2O4S/c1-6-17-9(2)7-12(10(17)3)8-13-14(19)18(16(21)23-13)11(4)15(20)22-5/h7-8,11H,6H2,1-5H3/b13-8+
InChIKeyXXODKAWTALDZCW-MDWZMJQESA-N
XLogP2.72
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(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-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 11837006
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
2-[5-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2863285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 11837013) is methyl 2-[(5E)-5-[(1-ethyl-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-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCn1c(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-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is XXODKAWTALDZCW-MDWZMJQESA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-6-17-9(2)7-12(10(17)3)8-13-14(19)18(16(21)23-13)11(4)15(20)22-5/h7-8,11H,6H2,1-5H3/b13-8+.
What are the key properties of methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 336.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 11837013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).