1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one

C7H8BrNO2S — CID 131001395

IUPAC1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)c1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-4(11-2)6(10)7-9-5(8)3-12-7/h3-4H,1-2H3
InChIKeyQJYZPYRRUHOZCH-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.12
Rot. Bonds3

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

1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one (PubChem CID 131001395) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one
PubChem CID131001395
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)c1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-4(11-2)6(10)7-9-5(8)3-12-7/h3-4H,1-2H3
InChIKeyQJYZPYRRUHOZCH-UHFFFAOYSA-N
XLogP2.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one (CID 131001395) is 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one is COC(C)C(=O)c1nc(Br)cs1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one?
The InChIKey is QJYZPYRRUHOZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-4(11-2)6(10)7-9-5(8)3-12-7/h3-4H,1-2H3.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one?
1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one has a molecular weight of 250.12 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 131001395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).