2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid

C11H7BrFNO2S — CID 82969419

IUPAC2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2cc(Br)ccc2F)cs1
InChIInChI=1S/C11H7BrFNO2S/c12-6-1-2-8(13)7(3-6)9-5-17-10(14-9)4-11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyAOCBETPCXZQJLF-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.34
Rot. Bonds3

About 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid

2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid (PubChem CID 82969419) has the molecular formula C11H7BrFNO2S and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
PubChem CID82969419
Molecular FormulaC11H7BrFNO2S
Molecular Weight316.15 g/mol
Exact Mass314.94
IUPAC Name2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2cc(Br)ccc2F)cs1
InChIInChI=1S/C11H7BrFNO2S/c12-6-1-2-8(13)7(3-6)9-5-17-10(14-9)4-11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyAOCBETPCXZQJLF-UHFFFAOYSA-N
XLogP3.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid (CID 82969419) is 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid is O=C(O)Cc1nc(-c2cc(Br)ccc2F)cs1.
What is the InChIKey of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid?
The InChIKey is AOCBETPCXZQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO2S/c12-6-1-2-8(13)7(3-6)9-5-17-10(14-9)4-11(15)16/h1-3,5H,4H2,(H,15,16).
What are the key properties of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid?
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid has a molecular weight of 316.15 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetic acid is sourced from PubChem (CID 82969419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).