propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

C16H20N2O4S — CID 1227950

IUPACpropan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1C
InChIInChI=1S/C16H20N2O4S/c1-9(2)22-14(19)8-18-15(20)13(23-16(18)21)7-12-6-10(3)17(5)11(12)4/h6-7,9H,8H2,1-5H3/b13-7+
InChIKeyCKRNEFQDDWCFQZ-NTUHNPAUSA-N
MW336.41 g/mol
LogP2.63
Rot. Bonds4

About propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 1227950) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID1227950
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1C
InChIInChI=1S/C16H20N2O4S/c1-9(2)22-14(19)8-18-15(20)13(23-16(18)21)7-12-6-10(3)17(5)11(12)4/h6-7,9H,8H2,1-5H3/b13-7+
InChIKeyCKRNEFQDDWCFQZ-NTUHNPAUSA-N
XLogP2.63
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 ≤ 52.63
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'}

Analyze propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate 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-(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
(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 propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 1227950) is propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1C.
What is the InChIKey of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CKRNEFQDDWCFQZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-9(2)22-14(19)8-18-15(20)13(23-16(18)21)7-12-6-10(3)17(5)11(12)4/h6-7,9H,8H2,1-5H3/b13-7+.
What are the key properties of propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 336.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).