(4-bromo-1,3-thiazol-2-yl) acetate

C5H4BrNO2S — CID 66520221

IUPAC(4-bromo-1,3-thiazol-2-yl) acetate
SMILESCC(=O)Oc1nc(Br)cs1
InChIInChI=1S/C5H4BrNO2S/c1-3(8)9-5-7-4(6)2-10-5/h2H,1H3
InChIKeyQWVJSVYLOLNVHD-UHFFFAOYSA-N
MW222.06 g/mol
LogP1.83
Rot. Bonds1

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

(4-bromo-1,3-thiazol-2-yl) acetate (PubChem CID 66520221) has the molecular formula C5H4BrNO2S and a molecular weight of 222.06 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl) acetate.

Molecular Properties

Compound Name(4-bromo-1,3-thiazol-2-yl) acetate
PubChem CID66520221
Molecular FormulaC5H4BrNO2S
Molecular Weight222.06 g/mol
Exact Mass220.91
IUPAC Name(4-bromo-1,3-thiazol-2-yl) acetate
SMILESCC(=O)Oc1nc(Br)cs1
InChIInChI=1S/C5H4BrNO2S/c1-3(8)9-5-7-4(6)2-10-5/h2H,1H3
InChIKeyQWVJSVYLOLNVHD-UHFFFAOYSA-N
XLogP1.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.06
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-thiazol-2-yl) acetate?
The IUPAC name of (4-bromo-1,3-thiazol-2-yl) acetate (CID 66520221) is (4-bromo-1,3-thiazol-2-yl) acetate.
What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl) acetate?
The canonical SMILES for (4-bromo-1,3-thiazol-2-yl) acetate is CC(=O)Oc1nc(Br)cs1.
What is the InChIKey of (4-bromo-1,3-thiazol-2-yl) acetate?
The InChIKey is QWVJSVYLOLNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S/c1-3(8)9-5-7-4(6)2-10-5/h2H,1H3.
What are the key properties of (4-bromo-1,3-thiazol-2-yl) acetate?
(4-bromo-1,3-thiazol-2-yl) acetate has a molecular weight of 222.06 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-thiazol-2-yl) acetate is sourced from PubChem (CID 66520221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).