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

C12H11NO4S2 — CID 1318491

IUPACmethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)s2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-7-3-4-8(18-7)5-9-11(15)13(12(16)19-9)6-10(14)17-2/h3-5H,6H2,1-2H3/b9-5+
InChIKeyVOXRJRCRYBESNR-WEVVVXLNSA-N
MW297.36 g/mol
LogP2.27
Rot. Bonds3

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

methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1318491) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1318491
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Namemethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)s2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-7-3-4-8(18-7)5-9-11(15)13(12(16)19-9)6-10(14)17-2/h3-5H,6H2,1-2H3/b9-5+
InChIKeyVOXRJRCRYBESNR-WEVVVXLNSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-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

2-[(5Z)-4-Oxo-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1201190
2-[(5Z)-5-[(5-{[(5Z)-3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}thiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6539637
(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 1232165
3-[2-(4-Morpholinyl)-2-oxoethyl]-5-(2-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 1232218
2-[2,4-Dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]acetic acid
CID 1541796
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 43004769
methyl 3-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanoate
CID 1906016
(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-acetic acid
CID 1201189
(5Z)-5-[(5-ethylthiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235622
3-Ethyl-5-(2-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 2189097
tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
CID 6490499
2-[(5E)-3-(2-methoxyethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8000835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1318491) is methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2ccc(C)s2)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VOXRJRCRYBESNR-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-7-3-4-8(18-7)5-9-11(15)13(12(16)19-9)6-10(14)17-2/h3-5H,6H2,1-2H3/b9-5+.
What are the key properties of methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 297.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1318491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).