ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

C12H11NO4S2 — CID 2271894

IUPACethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccsc2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-2-17-10(14)6-13-11(15)9(19-12(13)16)5-8-3-4-18-7-8/h3-5,7H,2,6H2,1H3/b9-5+
InChIKeyRAHOZSRCBGXESS-WEVVVXLNSA-N
MW297.36 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (PubChem CID 2271894) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
PubChem CID2271894
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Nameethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccsc2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-2-17-10(14)6-13-11(15)9(19-12(13)16)5-8-3-4-18-7-8/h3-5,7H,2,6H2,1H3/b9-5+
InChIKeyRAHOZSRCBGXESS-WEVVVXLNSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.35
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 ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

(5E)-3-ethyl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5737793
3-Allyl-5-(3-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 6342917
(5E)-4-Oxo-5-(3-thienylmethylene)-2-thioxo-3-thiazolidineacetic acid
CID 1250021
2-[(5Z)-4-Oxo-2-sulfanylidene-5-[(thiophen-3-YL)methylidene]-1,3-thiazolidin-3-YL]acetic acid
CID 1250023
2-[(5Z)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 135357083
methyl N-methyl-N-[(2E)-3-(thiophen-3-yl)prop-2-enoyl]glycinate
CID 75413211
tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
CID 6490499
Methyl 2-[5-(2-thenylidene)-2,4-dioxotetrahydro-1,3-thiazol-3-yl]propionate
CID 4999554
Methyl 2-[4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetate
CID 1560577
3-[(E)-3-thiophen-3-ylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 16043687
methyl {(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 1302128
Methyl {5-[(5-methyl-2-thienyl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 1318491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (CID 2271894) is ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2ccsc2)C1=O.
What is the InChIKey of ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The InChIKey is RAHOZSRCBGXESS-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-2-17-10(14)6-13-11(15)9(19-12(13)16)5-8-3-4-18-7-8/h3-5,7H,2,6H2,1H3/b9-5+.
What are the key properties of ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate has a molecular weight of 297.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2271894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).