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

C6H6BrNO2S — CID 18761616

IUPAC(4-bromo-1,3-thiazol-2-yl)methyl acetate
SMILESCC(=O)OCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S/c1-4(9)10-2-6-8-5(7)3-11-6/h3H,2H2,1H3
InChIKeyQXQRIOPRYQLRSW-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.97
Rot. Bonds2

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

(4-bromo-1,3-thiazol-2-yl)methyl acetate (PubChem CID 18761616) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-bromo-1,3-thiazol-2-yl)methyl acetate
PubChem CID18761616
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name(4-bromo-1,3-thiazol-2-yl)methyl acetate
SMILESCC(=O)OCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S/c1-4(9)10-2-6-8-5(7)3-11-6/h3H,2H2,1H3
InChIKeyQXQRIOPRYQLRSW-UHFFFAOYSA-N
XLogP1.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.97
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)methyl acetate?
The IUPAC name of (4-bromo-1,3-thiazol-2-yl)methyl acetate (CID 18761616) is (4-bromo-1,3-thiazol-2-yl)methyl acetate.
What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl)methyl acetate?
The canonical SMILES for (4-bromo-1,3-thiazol-2-yl)methyl acetate is CC(=O)OCc1nc(Br)cs1.
What is the InChIKey of (4-bromo-1,3-thiazol-2-yl)methyl acetate?
The InChIKey is QXQRIOPRYQLRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-4(9)10-2-6-8-5(7)3-11-6/h3H,2H2,1H3.
What are the key properties of (4-bromo-1,3-thiazol-2-yl)methyl acetate?
(4-bromo-1,3-thiazol-2-yl)methyl acetate has a molecular weight of 236.09 g/mol, XLogP of 1.97, 2 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)methyl acetate is sourced from PubChem (CID 18761616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).