tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate

C16H18FNO3S — CID 118508118

IUPACtert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate
SMILESCC(O)c1cc(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)ns1
InChIInChI=1S/C16H18FNO3S/c1-9(19)14-8-13(18-22-14)10-5-6-11(12(17)7-10)15(20)21-16(2,3)4/h5-9,19H,1-4H3
InChIKeyUWPAPEKOCVMCAG-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate

tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate (PubChem CID 118508118) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate
PubChem CID118508118
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Nametert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate
SMILESCC(O)c1cc(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)ns1
InChIInChI=1S/C16H18FNO3S/c1-9(19)14-8-13(18-22-14)10-5-6-11(12(17)7-10)15(20)21-16(2,3)4/h5-9,19H,1-4H3
InChIKeyUWPAPEKOCVMCAG-UHFFFAOYSA-N
XLogP3.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate?
The IUPAC name of tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate (CID 118508118) is tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate?
The canonical SMILES for tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate is CC(O)c1cc(-c2ccc(C(=O)OC(C)(C)C)c(F)c2)ns1.
What is the InChIKey of tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate?
The InChIKey is UWPAPEKOCVMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-9(19)14-8-13(18-22-14)10-5-6-11(12(17)7-10)15(20)21-16(2,3)4/h5-9,19H,1-4H3.
What are the key properties of tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate?
tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate has a molecular weight of 323.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-4-[5-(1-hydroxyethyl)-1,2-thiazol-3-yl]benzoate is sourced from PubChem (CID 118508118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).