3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one

C11H9BrN2OS — CID 11645068

IUPAC3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one
SMILESCc1nc(/C=C(/Br)c2ccc[nH]c2=O)cs1
InChIInChI=1S/C11H9BrN2OS/c1-7-14-8(6-16-7)5-10(12)9-3-2-4-13-11(9)15/h2-6H,1H3,(H,13,15)/b10-5+
InChIKeyOPUJWPTUJAHZNX-BJMVGYQFSA-N
MW297.18 g/mol
LogP3.03
Rot. Bonds2

About 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one

3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one (PubChem CID 11645068) has the molecular formula C11H9BrN2OS and a molecular weight of 297.18 g/mol. Its IUPAC name is 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one
PubChem CID11645068
Molecular FormulaC11H9BrN2OS
Molecular Weight297.18 g/mol
Exact Mass295.96
IUPAC Name3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one
SMILESCc1nc(/C=C(/Br)c2ccc[nH]c2=O)cs1
InChIInChI=1S/C11H9BrN2OS/c1-7-14-8(6-16-7)5-10(12)9-3-2-4-13-11(9)15/h2-6H,1H3,(H,13,15)/b10-5+
InChIKeyOPUJWPTUJAHZNX-BJMVGYQFSA-N
XLogP3.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one (CID 11645068) is 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one is Cc1nc(/C=C(/Br)c2ccc[nH]c2=O)cs1.
What is the InChIKey of 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one?
The InChIKey is OPUJWPTUJAHZNX-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H9BrN2OS/c1-7-14-8(6-16-7)5-10(12)9-3-2-4-13-11(9)15/h2-6H,1H3,(H,13,15)/b10-5+.
What are the key properties of 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one?
3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one has a molecular weight of 297.18 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-bromo-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 11645068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).