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

C12H10BrNO4S2 — CID 2940455

IUPACmethyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C12H10BrNO4S2/c1-6(11(16)18-2)14-10(15)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-6H,1-2H3
InChIKeyWVYRRHBDJNSLLN-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.11
Rot. Bonds3

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

methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2940455) has the molecular formula C12H10BrNO4S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID2940455
Molecular FormulaC12H10BrNO4S2
Molecular Weight376.25 g/mol
Exact Mass374.92
IUPAC Namemethyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2ccc(Br)s2)C1=O
InChIInChI=1S/C12H10BrNO4S2/c1-6(11(16)18-2)14-10(15)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-6H,1-2H3
InChIKeyWVYRRHBDJNSLLN-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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 methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate with MolForge

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Related Compounds

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
Diethyl 2-[2,4-dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]malonate
CID 45035082
Methyl {5-[(5-methyl-2-thienyl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 1318491
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-(propan-2-yl)-1,3-thiazolidine-2,4-dione
CID 1819654
methyl {(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 2177077
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2189905
ethyl {(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 2269229
ethyl {(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 2288773
ethyl {(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 5453238
Isopropyl [2,4-dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]acetate
CID 5455294
methyl 2-{(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 5737671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2940455) is methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)SC(=Cc2ccc(Br)s2)C1=O.
What is the InChIKey of methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is WVYRRHBDJNSLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4S2/c1-6(11(16)18-2)14-10(15)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-6H,1-2H3.
What are the key properties of methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 376.25 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2940455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).