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

C13H13NO5S — CID 2271739

IUPACethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)o2)C1=O
InChIInChI=1S/C13H13NO5S/c1-3-18-11(15)7-14-12(16)10(20-13(14)17)6-9-5-4-8(2)19-9/h4-6H,3,7H2,1-2H3/b10-6+
InChIKeyADUADERONKKPHP-UXBLZVDNSA-N
MW295.32 g/mol
LogP2.19
Rot. Bonds4

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

ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2271739) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2271739
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Nameethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)o2)C1=O
InChIInChI=1S/C13H13NO5S/c1-3-18-11(15)7-14-12(16)10(20-13(14)17)6-9-5-4-8(2)19-9/h4-6H,3,7H2,1-2H3/b10-6+
InChIKeyADUADERONKKPHP-UXBLZVDNSA-N
XLogP2.19
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.19
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)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

2-((5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 1201118
4-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2044775
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 5994065
2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6393068
4-(5-(Furan-2-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid
CID 1201156
Thiazolidin-4-one, 5-[3-(2-furyl)prop-2-enylidene]-3-methyl-2-thioxo-
CID 1589042
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2091369
(Z)-5-((5-methylfuran-2-yl)methylene)-3-((tetrahydrofuran-2-yl)methyl)-2-thioxothiazolidin-4-one
CID 5789606
2-((Z)-5-((E)-3-(furan-2-yl)allylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 6375556
2-[(5Z)-5-[(Z)-2-cyano-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76328180
ethyl [(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 5888572
(Z)-3-(5-(furan-2-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
CID 1201128

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2271739) is ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)o2)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ADUADERONKKPHP-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-3-18-11(15)7-14-12(16)10(20-13(14)17)6-9-5-4-8(2)19-9/h4-6H,3,7H2,1-2H3/b10-6+.
What are the key properties of ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 295.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2271739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).