ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate

C8H8N2O2S — CID 86609812

IUPACethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
SMILESC#Cc1sc(N)nc1C(=O)OCC
InChIInChI=1S/C8H8N2O2S/c1-3-5-6(7(11)12-4-2)10-8(9)13-5/h1H,4H2,2H3,(H2,9,10)
InChIKeyYODTYONCXSASLL-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.88
Rot. Bonds2

About ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate

ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate (PubChem CID 86609812) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
PubChem CID86609812
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Nameethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
SMILESC#Cc1sc(N)nc1C(=O)OCC
InChIInChI=1S/C8H8N2O2S/c1-3-5-6(7(11)12-4-2)10-8(9)13-5/h1H,4H2,2H3,(H2,9,10)
InChIKeyYODTYONCXSASLL-UHFFFAOYSA-N
XLogP0.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
CID 139067638
5-O-ethyl 4-O-methyl 2-amino-1,3-thiazole-4,5-dicarboxylate
CID 88820286
diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate
CID 86609815
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate
CID 59418686
ethyl 2-amino-5-(3-chloro-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171862655
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053
ethyl 2-amino-5-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 53271473
ethyl 2-amino-4-formyl-1,3-thiazole-5-carboxylate
CID 59864685
ethyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133062647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate (CID 86609812) is ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate is C#Cc1sc(N)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate?
The InChIKey is YODTYONCXSASLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-3-5-6(7(11)12-4-2)10-8(9)13-5/h1H,4H2,2H3,(H2,9,10).
What are the key properties of ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate has a molecular weight of 196.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86609812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).