tert-butyl 2-(1,3-thiazol-2-yl)acetate

C9H13NO2S — CID 58048570

IUPACtert-butyl 2-(1,3-thiazol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)6-7-10-4-5-13-7/h4-5H,6H2,1-3H3
InChIKeyBTEVCLQXCBFHCL-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl 2-(1,3-thiazol-2-yl)acetate

tert-butyl 2-(1,3-thiazol-2-yl)acetate (PubChem CID 58048570) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is tert-butyl 2-(1,3-thiazol-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-thiazol-2-yl)acetate
PubChem CID58048570
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Nametert-butyl 2-(1,3-thiazol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)6-7-10-4-5-13-7/h4-5H,6H2,1-3H3
InChIKeyBTEVCLQXCBFHCL-UHFFFAOYSA-N
XLogP2.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-thiazol-2-yl)acetate?
The IUPAC name of tert-butyl 2-(1,3-thiazol-2-yl)acetate (CID 58048570) is tert-butyl 2-(1,3-thiazol-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1,3-thiazol-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(1,3-thiazol-2-yl)acetate is CC(C)(C)OC(=O)Cc1nccs1.
What is the InChIKey of tert-butyl 2-(1,3-thiazol-2-yl)acetate?
The InChIKey is BTEVCLQXCBFHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)6-7-10-4-5-13-7/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-thiazol-2-yl)acetate?
tert-butyl 2-(1,3-thiazol-2-yl)acetate has a molecular weight of 199.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-thiazol-2-yl)acetate is sourced from PubChem (CID 58048570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).