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

C13H15BrN2OS — CID 47214288

IUPAC5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
SMILESCC(C)(C)c1nc(Cn2cc(Br)ccc2=O)cs1
InChIInChI=1S/C13H15BrN2OS/c1-13(2,3)12-15-10(8-18-12)7-16-6-9(14)4-5-11(16)17/h4-6,8H,7H2,1-3H3
InChIKeyPKBRDUFKSUIPGH-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.41
Rot. Bonds2

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

5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one (PubChem CID 47214288) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
PubChem CID47214288
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
SMILESCC(C)(C)c1nc(Cn2cc(Br)ccc2=O)cs1
InChIInChI=1S/C13H15BrN2OS/c1-13(2,3)12-15-10(8-18-12)7-16-6-9(14)4-5-11(16)17/h4-6,8H,7H2,1-3H3
InChIKeyPKBRDUFKSUIPGH-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.41
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-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one (CID 47214288) is 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one is CC(C)(C)c1nc(Cn2cc(Br)ccc2=O)cs1.
What is the InChIKey of 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The InChIKey is PKBRDUFKSUIPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-13(2,3)12-15-10(8-18-12)7-16-6-9(14)4-5-11(16)17/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one has a molecular weight of 327.25 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]pyridin-2-one is sourced from PubChem (CID 47214288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).