2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid

C5H2BrF2NO2S — CID 165495402

IUPAC2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1sncc1Br
InChIInChI=1S/C5H2BrF2NO2S/c6-2-1-9-12-3(2)5(7,8)4(10)11/h1H,(H,10,11)
InChIKeyNALZXRALAZHQFV-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.08
Rot. Bonds2

About 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid

2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid (PubChem CID 165495402) has the molecular formula C5H2BrF2NO2S and a molecular weight of 258.04 g/mol. Its IUPAC name is 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid
PubChem CID165495402
Molecular FormulaC5H2BrF2NO2S
Molecular Weight258.04 g/mol
Exact Mass256.90
IUPAC Name2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1sncc1Br
InChIInChI=1S/C5H2BrF2NO2S/c6-2-1-9-12-3(2)5(7,8)4(10)11/h1H,(H,10,11)
InChIKeyNALZXRALAZHQFV-UHFFFAOYSA-N
XLogP2.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid (CID 165495402) is 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1sncc1Br.
What is the InChIKey of 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid?
The InChIKey is NALZXRALAZHQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrF2NO2S/c6-2-1-9-12-3(2)5(7,8)4(10)11/h1H,(H,10,11).
What are the key properties of 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid?
2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid has a molecular weight of 258.04 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-thiazol-5-yl)-2,2-difluoroacetic acid is sourced from PubChem (CID 165495402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).