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

C12H10BrNO4S2 — CID 1209955

IUPACethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C12H10BrNO4S2/c1-2-18-10(15)5-14-11(16)9(20-12(14)17)4-8-3-7(13)6-19-8/h3-4,6H,2,5H2,1H3
InChIKeyVLMDJMJGLOLCFX-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.11
Rot. Bonds4

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

ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1209955) has the molecular formula C12H10BrNO4S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1209955
Molecular FormulaC12H10BrNO4S2
Molecular Weight376.25 g/mol
Exact Mass374.92
IUPAC Nameethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2cc(Br)cs2)C1=O
InChIInChI=1S/C12H10BrNO4S2/c1-2-18-10(15)5-14-11(16)9(20-12(14)17)4-8-3-7(13)6-19-8/h3-4,6H,2,5H2,1H3
InChIKeyVLMDJMJGLOLCFX-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.11
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-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288773
ethyl 2-[(5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641383
ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2914250
ethyl 2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2286975
ethyl 2-[(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2264454
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
5-[(4-bromothiophen-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 3410322
4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7315669
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
ethyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 22779389
ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126049517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1209955) is ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)SC(=Cc2cc(Br)cs2)C1=O.
What is the InChIKey of ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VLMDJMJGLOLCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S2/c1-2-18-10(15)5-14-11(16)9(20-12(14)17)4-8-3-7(13)6-19-8/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 376.25 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1209955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).