methyl 5-ethynyl-1,3-thiazole-4-carboxylate

C7H5NO2S — CID 86609810

IUPACmethyl 5-ethynyl-1,3-thiazole-4-carboxylate
SMILESC#Cc1scnc1C(=O)OC
InChIInChI=1S/C7H5NO2S/c1-3-5-6(7(9)10-2)8-4-11-5/h1,4H,2H3
InChIKeyCSACCPGMGWCKBR-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.91
Rot. Bonds1

About methyl 5-ethynyl-1,3-thiazole-4-carboxylate

methyl 5-ethynyl-1,3-thiazole-4-carboxylate (PubChem CID 86609810) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is methyl 5-ethynyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethynyl-1,3-thiazole-4-carboxylate
PubChem CID86609810
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Namemethyl 5-ethynyl-1,3-thiazole-4-carboxylate
SMILESC#Cc1scnc1C(=O)OC
InChIInChI=1S/C7H5NO2S/c1-3-5-6(7(9)10-2)8-4-11-5/h1,4H,2H3
InChIKeyCSACCPGMGWCKBR-UHFFFAOYSA-N
XLogP0.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 5-ethynyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-ethynyl-1,3-thiazole-4-carboxylate (CID 86609810) is methyl 5-ethynyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethynyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-ethynyl-1,3-thiazole-4-carboxylate is C#Cc1scnc1C(=O)OC.
What is the InChIKey of methyl 5-ethynyl-1,3-thiazole-4-carboxylate?
The InChIKey is CSACCPGMGWCKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c1-3-5-6(7(9)10-2)8-4-11-5/h1,4H,2H3.
What are the key properties of methyl 5-ethynyl-1,3-thiazole-4-carboxylate?
methyl 5-ethynyl-1,3-thiazole-4-carboxylate has a molecular weight of 167.19 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethynyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86609810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).