5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one

C12H13BrN2OS — CID 47214225

IUPAC5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one
SMILESCC(C)c1nc(Cn2cc(Br)ccc2=O)cs1
InChIInChI=1S/C12H13BrN2OS/c1-8(2)12-14-10(7-17-12)6-15-5-9(13)3-4-11(15)16/h3-5,7-8H,6H2,1-2H3
InChIKeyRDUMXTYNLPJCLM-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.24
Rot. Bonds3

About 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one

5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one (PubChem CID 47214225) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one
PubChem CID47214225
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one
SMILESCC(C)c1nc(Cn2cc(Br)ccc2=O)cs1
InChIInChI=1S/C12H13BrN2OS/c1-8(2)12-14-10(7-17-12)6-15-5-9(13)3-4-11(15)16/h3-5,7-8H,6H2,1-2H3
InChIKeyRDUMXTYNLPJCLM-UHFFFAOYSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one (CID 47214225) is 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one is CC(C)c1nc(Cn2cc(Br)ccc2=O)cs1.
What is the InChIKey of 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The InChIKey is RDUMXTYNLPJCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8(2)12-14-10(7-17-12)6-15-5-9(13)3-4-11(15)16/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one has a molecular weight of 313.22 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridin-2-one is sourced from PubChem (CID 47214225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).