1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide

C11H11BrN3OS- — CID 53313607

IUPAC1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide
SMILESCC(=O)c1sc(Nc2ccccn2)nc1C.[Br-]
InChIInChI=1S/C11H11N3OS.BrH/c1-7-10(8(2)15)16-11(13-7)14-9-5-3-4-6-12-9;/h3-6H,1-2H3,(H,12,13,14);1H/p-1
InChIKeyLQSKVDYJLIVJOR-UHFFFAOYSA-M
MW313.20 g/mol
LogP-0.20
Rot. Bonds3

About 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide

1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide (PubChem CID 53313607) has the molecular formula C11H11BrN3OS- and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide.

Molecular Properties

Compound Name1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide
PubChem CID53313607
Molecular FormulaC11H11BrN3OS-
Molecular Weight313.20 g/mol
Exact Mass311.98
IUPAC Name1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide
SMILESCC(=O)c1sc(Nc2ccccn2)nc1C.[Br-]
InChIInChI=1S/C11H11N3OS.BrH/c1-7-10(8(2)15)16-11(13-7)14-9-5-3-4-6-12-9;/h3-6H,1-2H3,(H,12,13,14);1H/p-1
InChIKeyLQSKVDYJLIVJOR-UHFFFAOYSA-M
XLogP-0.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide?
The IUPAC name of 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide (CID 53313607) is 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide.
What is the SMILES notation for 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide?
The canonical SMILES for 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide is CC(=O)c1sc(Nc2ccccn2)nc1C.[Br-].
What is the InChIKey of 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide?
The InChIKey is LQSKVDYJLIVJOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N3OS.BrH/c1-7-10(8(2)15)16-11(13-7)14-9-5-3-4-6-12-9;/h3-6H,1-2H3,(H,12,13,14);1H/p-1.
What are the key properties of 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide?
1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide has a molecular weight of 313.20 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethanone bromide is sourced from PubChem (CID 53313607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).