(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate

C7H8BrNO2S — CID 58127777

IUPAC(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate
SMILESCC(=O)OCc1nc(Br)sc1C
InChIInChI=1S/C7H8BrNO2S/c1-4-6(3-11-5(2)10)9-7(8)12-4/h3H2,1-2H3
InChIKeyBPNOVMAEJWJIMD-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.28
Rot. Bonds2

About (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate

(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate (PubChem CID 58127777) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate
PubChem CID58127777
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate
SMILESCC(=O)OCc1nc(Br)sc1C
InChIInChI=1S/C7H8BrNO2S/c1-4-6(3-11-5(2)10)9-7(8)12-4/h3H2,1-2H3
InChIKeyBPNOVMAEJWJIMD-UHFFFAOYSA-N
XLogP2.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-6-methoxy-3-methyl-2-pyridinyl)methyl acetate
CID 72942742
(2-bromo-5-methyl-1,3-thiazol-4-yl)methanol
CID 58127549
[5-methyl-2-(6-phenyl-3-pyridinyl)-1,3-thiazol-4-yl]methyl acetate
CID 174472025
(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
CID 58387224
3-(acetyloxymethyl)-5-bromo-4-methylthieno[2,3-c]pyridazine-6-carboxylic acid
CID 175395246
(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate
CID 130639064
(2-bromo-6-methyl-3-pyridinyl)methyl acetate
CID 130132753
1-[4-(bromomethyl)-5-methyl-1,3-thiazol-2-yl]ethanone
CID 121279327
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308
(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate
CID 127018420
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
1-(2-bromo-4-methyl-1,3-thiazol-5-yl)ethanone
CID 66644881

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate?
The IUPAC name of (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate (CID 58127777) is (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate.
What is the SMILES notation for (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate?
The canonical SMILES for (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate is CC(=O)OCc1nc(Br)sc1C.
What is the InChIKey of (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate?
The InChIKey is BPNOVMAEJWJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-4-6(3-11-5(2)10)9-7(8)12-4/h3H2,1-2H3.
What are the key properties of (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate?
(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate has a molecular weight of 250.12 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate is sourced from PubChem (CID 58127777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).