3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid

C6H6BrNO3S — CID 175918379

IUPAC3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNO3S/c7-4-2-12-6(8-4)3(9)1-5(10)11/h2-3,9H,1H2,(H,10,11)
InChIKeyQNCJSUGOEGTHDZ-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.41
Rot. Bonds3

About 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid

3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid (PubChem CID 175918379) has the molecular formula C6H6BrNO3S and a molecular weight of 252.09 g/mol. Its IUPAC name is 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid
PubChem CID175918379
Molecular FormulaC6H6BrNO3S
Molecular Weight252.09 g/mol
Exact Mass250.93
IUPAC Name3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1nc(Br)cs1
InChIInChI=1S/C6H6BrNO3S/c7-4-2-12-6(8-4)3(9)1-5(10)11/h2-3,9H,1H2,(H,10,11)
InChIKeyQNCJSUGOEGTHDZ-UHFFFAOYSA-N
XLogP1.41
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid?
The IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid (CID 175918379) is 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid is O=C(O)CC(O)c1nc(Br)cs1.
What is the InChIKey of 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid?
The InChIKey is QNCJSUGOEGTHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3S/c7-4-2-12-6(8-4)3(9)1-5(10)11/h2-3,9H,1H2,(H,10,11).
What are the key properties of 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid?
3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid has a molecular weight of 252.09 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 175918379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).