tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate

C14H14FNO2S — CID 171617949

IUPACtert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1-c1nccs1
InChIInChI=1S/C14H14FNO2S/c1-14(2,3)18-13(17)10-5-4-9(15)8-11(10)12-16-6-7-19-12/h4-8H,1-3H3
InChIKeyLOMTUYGJHFQJNW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate

tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate (PubChem CID 171617949) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate
PubChem CID171617949
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Nametert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)cc1-c1nccs1
InChIInChI=1S/C14H14FNO2S/c1-14(2,3)18-13(17)10-5-4-9(15)8-11(10)12-16-6-7-19-12/h4-8H,1-3H3
InChIKeyLOMTUYGJHFQJNW-UHFFFAOYSA-N
XLogP3.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate?
The IUPAC name of tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate (CID 171617949) is tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate?
The canonical SMILES for tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate is CC(C)(C)OC(=O)c1ccc(F)cc1-c1nccs1.
What is the InChIKey of tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate?
The InChIKey is LOMTUYGJHFQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-14(2,3)18-13(17)10-5-4-9(15)8-11(10)12-16-6-7-19-12/h4-8H,1-3H3.
What are the key properties of tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate?
tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate has a molecular weight of 279.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 171617949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).