tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate

C14H13BrFNO2S — CID 133056061

IUPACtert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(Br)sc1-c1ccccc1F
InChIInChI=1S/C14H13BrFNO2S/c1-14(2,3)19-12(18)10-11(20-13(15)17-10)8-6-4-5-7-9(8)16/h4-7H,1-3H3
InChIKeyNDQXXTVUKSUHSV-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate

tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 133056061) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID133056061
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Nametert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(Br)sc1-c1ccccc1F
InChIInChI=1S/C14H13BrFNO2S/c1-14(2,3)19-12(18)10-11(20-13(15)17-10)8-6-4-5-7-9(8)16/h4-7H,1-3H3
InChIKeyNDQXXTVUKSUHSV-UHFFFAOYSA-N
XLogP4.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 133056061) is tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1nc(Br)sc1-c1ccccc1F.
What is the InChIKey of tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NDQXXTVUKSUHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-14(2,3)19-12(18)10-11(20-13(15)17-10)8-6-4-5-7-9(8)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate?
tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 133056061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).