diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate

C11H11NO4S — CID 86609815

IUPACdiethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate
SMILESC#Cc1nc(C(=O)OCC)c(C(=O)OCC)s1
InChIInChI=1S/C11H11NO4S/c1-4-7-12-8(10(13)15-5-2)9(17-7)11(14)16-6-3/h1H,5-6H2,2-3H3
InChIKeyWGXFVWXFUFZKQU-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.48
Rot. Bonds4

About diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate

diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate (PubChem CID 86609815) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate
PubChem CID86609815
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namediethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate
SMILESC#Cc1nc(C(=O)OCC)c(C(=O)OCC)s1
InChIInChI=1S/C11H11NO4S/c1-4-7-12-8(10(13)15-5-2)9(17-7)11(14)16-6-3/h1H,5-6H2,2-3H3
InChIKeyWGXFVWXFUFZKQU-UHFFFAOYSA-N
XLogP1.48
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate (CID 86609815) is diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate is C#Cc1nc(C(=O)OCC)c(C(=O)OCC)s1.
What is the InChIKey of diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate?
The InChIKey is WGXFVWXFUFZKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-4-7-12-8(10(13)15-5-2)9(17-7)11(14)16-6-3/h1H,5-6H2,2-3H3.
What are the key properties of diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate?
diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 86609815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).