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

C12H10BrNO4S2 — CID 2269229

IUPACethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O
InChIInChI=1S/C12H10BrNO4S2/c1-2-18-10(15)6-14-11(16)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-5H,2,6H2,1H3/b8-5+
InChIKeyMSNLIMJOFWXBDF-VMPITWQZSA-N
MW376.25 g/mol
LogP3.11
Rot. Bonds4

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

ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2269229) has the molecular formula C12H10BrNO4S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2269229
Molecular FormulaC12H10BrNO4S2
Molecular Weight376.25 g/mol
Exact Mass374.92
IUPAC Nameethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O
InChIInChI=1S/C12H10BrNO4S2/c1-2-18-10(15)6-14-11(16)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-5H,2,6H2,1H3/b8-5+
InChIKeyMSNLIMJOFWXBDF-VMPITWQZSA-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'}

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Related Compounds

CID 1992697
CID 1992697
CID 6490499
CID 6490499
CID 4999554
CID 4999554
CID 1560577
CID 1560577
CID 45035082
CID 45035082
CID 1302128
CID 1302128
CID 1318491
CID 1318491
CID 2177077
CID 2177077
CID 2189905
CID 2189905
CID 2286975
CID 2286975
CID 2288773
CID 2288773
CID 2289781
CID 2289781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2269229) is ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is MSNLIMJOFWXBDF-VMPITWQZSA-N. The full InChI is InChI=1S/C12H10BrNO4S2/c1-2-18-10(15)6-14-11(16)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-5H,2,6H2,1H3/b8-5+.
What are the key properties of ethyl 2-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(5-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-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2269229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).