tert-butyl 1,3-thiazole-4-carboxylate

C8H11NO2S — CID 16744294

IUPACtert-butyl 1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cscn1
InChIInChI=1S/C8H11NO2S/c1-8(2,3)11-7(10)6-4-12-5-9-6/h4-5H,1-3H3
InChIKeyASFCWAMAQOUEFY-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.10
Rot. Bonds1

About tert-butyl 1,3-thiazole-4-carboxylate

tert-butyl 1,3-thiazole-4-carboxylate (PubChem CID 16744294) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is tert-butyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-thiazole-4-carboxylate
PubChem CID16744294
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Nametert-butyl 1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cscn1
InChIInChI=1S/C8H11NO2S/c1-8(2,3)11-7(10)6-4-12-5-9-6/h4-5H,1-3H3
InChIKeyASFCWAMAQOUEFY-UHFFFAOYSA-N
XLogP2.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 1,3-thiazole-4-carboxylate (CID 16744294) is tert-butyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1cscn1.
What is the InChIKey of tert-butyl 1,3-thiazole-4-carboxylate?
The InChIKey is ASFCWAMAQOUEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-8(2,3)11-7(10)6-4-12-5-9-6/h4-5H,1-3H3.
What are the key properties of tert-butyl 1,3-thiazole-4-carboxylate?
tert-butyl 1,3-thiazole-4-carboxylate has a molecular weight of 185.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16744294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).