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

C12H11NO4S2 — CID 4999554

IUPACmethyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-7(11(15)17-2)13-10(14)9(19-12(13)16)6-8-4-3-5-18-8/h3-7H,1-2H3
InChIKeyGDSQEARTXNRETR-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.35
Rot. Bonds3

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

methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate (PubChem CID 4999554) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
PubChem CID4999554
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Namemethyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)SC(=Cc2cccs2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-7(11(15)17-2)13-10(14)9(19-12(13)16)6-8-4-3-5-18-8/h3-7H,1-2H3
InChIKeyGDSQEARTXNRETR-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate (CID 4999554) is methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)SC(=Cc2cccs2)C1=O.
What is the InChIKey of methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is GDSQEARTXNRETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-7(11(15)17-2)13-10(14)9(19-12(13)16)6-8-4-3-5-18-8/h3-7H,1-2H3.
What are the key properties of methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 297.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 4999554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).